Ursodeoxycholic acid(128-13-2) IR1
Product NameUrsodeoxycholic acid
CAS128-13-2
Molecular FormulaC24H40O4
Molecular Weight392.57
InChIInChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/s3
InChIKey RUDATBOHQWOJDD-ASDBYDCHNA-N
Smiles[C@@]12([H])CC[C@H]([C@H](C)CCC(=O)O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@@]3([H])C[C@H](O)[C@@]21[H] |&1:0,4,5,12,16,18,22,25,28,30,r|
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MassMS-NW-2448 ursodeoxycholic acid C24H40O4 (Mass of molecular ion: 392)
Source Temperature: 280 °C Sample Temperature: 190 °C Direct, 75 eV
15.0 1.5 17.0 8.6 18.0 42.2 26.0 2.0 27.0 14.0 28.0 8.7 29.0 28.7 30.0 1.1 31.0 4.5 36.0 2.1 39.0 14.5 40.0 3.4 41.0 72.8 42.0 5.3 43.0 27.8 44.0 2.5 45.0 4.8 51.0 3.5 52.0 1.9 53.0 21.6 54.0 5.3 55.0 100.0 56.0 6.4 57.0 14.6 58.0 1.6 59.0 9.2 60.0 7.3 63.0 1.2 65.0 9.4 66.0 4.4 67.0 63.6 68.0 16.2 69.0 33.5 70.0 9.3 71.0 7.5 72.0 1.0 73.0 3.4 74.0 1.4 77.0 27.1 78.0 7.0 79.0 61.9 80.0 14.5 81.0 84.2 82.0 15.5 83.0 21.3 84.0 5.0 85.0 13.1 86.0 1.2 87.0 1.1 89.0 1.2 91.0 55.3 92.0 14.8 93.0 78.4 94.0 55.2 95.0 77.6 96.0 15.7 97.0 11.0 98.0 3.0 99.0 7.5 100.0 1.1 101.0 6.7 102.0 2.5 103.0 5.8 104.0 4.3 105.0 65.4 106.0 31.2 107.0 60.0 108.0 28.9 109.0 49.4 110.0 10.9 111.0 9.0 112.0 2.3 113.0 1.7 114.0 1.8 115.0 8.5 116.0 4.0 117.0 17.2 118.0 16.1 119.0 45.7 120.0 28.1 121.0 43.1 122.0 26.3 123.0 18.9 124.0 6.3 125.0 6.9 126.0 2.2 127.0 6.2 128.0 8.0 129.0 11.4 130.0 5.3 131.0 31.6 132.0 15.4 133.0 38.2 134.0 20.2 135.0 30.5 136.0 10.0 137.0 12.4 138.0 20.3 139.0 19.4 140.0 24.0 141.0 15.3 142.0 6.0 143.0 17.5 144.0 8.4 145.0 48.0 146.0 19.1 147.0 39.8 148.0 26.2 149.0 17.3 150.0 6.0 151.0 4.7 152.0 14.2 153.0 8.6 154.0 3.2 155.0 8.6 156.0 4.1 157.0 21.9 158.0 15.4 159.0 36.9 160.0 21.2 161.0 28.8 162.0 18.7 163.0 13.8 164.0 4.5 165.0 6.2 166.0 2.1 167.0 3.6 168.0 2.5 169.0 5.5 170.0 2.5 171.0 14.6 172.0 9.0 173.0 21.5 174.0 14.6 175.0 13.4 176.0 8.9 177.0 8.2 178.0 7.6 179.0 5.4 180.0 2.5 181.0 10.7 182.0 3.2 183.0 5.2 184.0 2.2 185.0 13.2 186.0 6.5 187.0 13.2 188.0 5.7 189.0 9.1 190.0 4.0 191.0 4.5 192.0 5.0 193.0 5.1 194.0 19.5 195.0 8.9 196.0 2.9 197.0 6.7 198.0 2.9 199.0 18.3 200.0 9.1 201.0 26.4 202.0 11.7 203.0 7.4 204.0 3.6 205.0 3.7 206.0 2.1 207.0 5.4 208.0 3.4 209.0 3.5 210.0 1.8 211.0 5.4 212.0 3.3 213.0 38.5 214.0 14.8 215.0 23.8 216.0 10.4 217.0 14.0 218.0 4.5 219.0 4.3 220.0 2.5 221.0 3.3 222.0 1.8 223.0 2.2 224.0 1.3 225.0 2.8 226.0 2.6 227.0 8.2 228.0 30.4 229.0 16.9 230.0 5.0 231.0 12.9 232.0 18.4 233.0 8.1 234.0 11.0 235.0 10.3 236.0 6.5 237.0 3.5 238.0 2.2 239.0 3.3 240.0 2.0 241.0 6.0 242.0 5.0 243.0 2.4 244.0 1.8 245.0 2.8 246.0 23.3 247.0 8.5 248.0 8.1 249.0 6.2 250.0 5.5 251.0 3.5 252.0 1.7 253.0 7.1 254.0 3.2 255.0 27.4 256.0 7.7 257.0 2.0 258.0 1.0 259.0 1.4 260.0 5.3 261.0 5.1 262.0 5.4 263.0 2.8 264.0 14.1 265.0 4.6 266.0 1.7 267.0 2.7 268.0 1.2 269.0 1.4 271.0 1.8 273.0 5.0 274.0 4.4 275.0 1.6 276.0 3.0 277.0 1.3 278.0 2.9 279.0 1.7 280.0 1.9 281.0 1.9 282.0 2.4 283.0 3.2 284.0 2.5 285.0 1.8 287.0 1.9 288.0 1.3 289.0 1.8 290.0 4.6 291.0 1.4 295.0 2.7 296.0 1.2 297.0 1.0 299.0 2.1 300.0 2.3 301.0 3.8 302.0 9.1 303.0 2.8 304.0 1.1 305.0 1.3 310.0 2.8 313.0 1.2 314.0 1.4 315.0 2.6 316.0 1.6 318.0 1.0 320.0 1.4 323.0 2.3 328.0 1.1 338.0 2.7 339.0 1.8 341.0 14.6 342.0 4.0 343.0 1.0 356.0 25.2 357.0 6.9 358.0 1.7 359.0 2.4 374.0 9.0 375.0 2.3 392.0 3.1
KBr disc
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