CHOLIC ACID METHYL ESTER(1448-36-8) IR2
Product NameCHOLIC ACID METHYL ESTER
CAS1448-36-8
Molecular FormulaC25H42O5
Molecular Weight422.6
InChIInChI=1/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/s3
InChIKey DLYVTEULDNMQAR-DMBVOUOSNA-N
Smiles[C@@]12([H])[C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@H](CC[C@@]21[H])[C@H](C)CCC(=O)OC |&1:0,2,5,8,12,14,17,19,21,24,26,r|
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MassMS-IW-8115 methyl cholate C25H42O5 (Mass of molecular ion: 422)
Source Temperature: 180 °C Sample Temperature: 190 °C Direct, 75 eV
15.0 1.0 17.0 1.5 18.0 6.9 27.0 1.3 28.0 3.7 29.0 3.2 31.0 1.7 39.0 1.8 41.0 9.2 43.0 7.4 53.0 2.7 55.0 17.3 56.0 1.6 57.0 3.2 59.0 2.7 65.0 1.6 67.0 10.7 68.0 2.1 69.0 7.0 70.0 1.1 71.0 1.9 73.0 3.8 74.0 1.9 77.0 5.2 78.0 1.3 79.0 12.5 80.0 2.4 81.0 18.4 82.0 2.7 83.0 8.1 84.0 2.1 85.0 2.6 87.0 1.2 91.0 13.8 92.0 2.9 93.0 16.2 94.0 6.9 95.0 15.5 96.0 2.6 97.0 3.9 98.0 1.1 99.0 2.1 101.0 1.0 103.0 1.3 104.0 1.0 105.0 16.8 106.0 4.4 107.0 15.5 108.0 4.6 109.0 11.2 110.0 2.2 111.0 2.9 115.0 7.8 116.0 1.9 117.0 5.7 118.0 3.9 119.0 12.7 120.0 4.4 121.0 12.0 122.0 3.5 123.0 5.5 124.0 1.5 125.0 2.2 127.0 1.4 128.0 3.2 129.0 5.4 130.0 2.5 131.0 11.5 132.0 4.1 133.0 10.8 134.0 3.6 135.0 7.9 136.0 2.0 137.0 3.0 139.0 1.3 141.0 6.2 142.0 3.0 143.0 14.6 144.0 6.2 145.0 23.7 146.0 5.8 147.0 14.0 148.0 3.0 149.0 4.4 150.0 1.3 151.0 1.4 152.0 1.3 153.0 1.8 154.0 4.9 155.0 6.3 156.0 3.5 157.0 14.0 158.0 6.4 159.0 18.1 160.0 4.8 161.0 7.6 162.0 2.2 163.0 4.0 164.0 1.5 165.0 3.0 166.0 1.2 167.0 2.3 168.0 1.6 169.0 6.4 170.0 3.1 171.0 11.9 172.0 7.7 173.0 10.1 174.0 3.2 175.0 4.8 176.0 1.6 177.0 2.7 178.0 1.9 179.0 2.3 180.0 1.4 181.0 3.4 182.0 1.5 183.0 6.8 184.0 3.4 185.0 9.5 186.0 3.4 187.0 7.1 188.0 1.9 189.0 3.2 190.0 1.6 191.0 1.9 192.0 1.1 193.0 2.8 194.0 2.0 195.0 5.7 196.0 2.7 197.0 8.9 198.0 4.2 199.0 13.8 200.0 4.3 201.0 8.0 202.0 2.4 203.0 2.6 205.0 1.7 206.0 1.1 207.0 3.8 208.0 3.3 209.0 5.6 210.0 2.2 211.0 16.5 212.0 5.7 213.0 8.3 214.0 3.9 215.0 6.8 216.0 3.0 217.0 3.9 218.0 1.8 219.0 1.9 220.0 1.0 221.0 2.2 222.0 1.3 223.0 2.7 224.0 2.2 225.0 5.6 226.0 22.2 227.0 16.5 228.0 4.8 229.0 10.2 230.0 2.8 231.0 2.8 232.0 2.9 233.0 2.5 234.0 1.3 235.0 2.2 236.0 1.3 237.0 3.0 238.0 2.1 239.0 3.4 240.0 2.1 241.0 2.0 242.0 1.1 243.0 2.4 244.0 8.2 245.0 5.1 246.0 1.8 247.0 4.6 248.0 2.2 249.0 2.8 250.0 1.8 251.0 5.2 252.0 4.1 253.0 100.0 254.0 23.4 255.0 4.6 256.0 1.0 257.0 1.3 258.0 1.5 259.0 2.7 260.0 7.4 261.0 20.6 262.0 6.9 263.0 3.8 264.0 2.1 265.0 2.9 266.0 1.4 267.0 1.1 269.0 2.9 270.0 1.5 271.0 84.0 272.0 19.1 273.0 5.3 274.0 4.3 275.0 2.2 276.0 1.2 277.0 1.8 278.0 1.9 279.0 2.3 280.0 2.7 281.0 10.9 282.0 3.8 283.0 1.3 286.0 1.1 287.0 1.0 289.0 7.8 290.0 1.9 293.0 2.2 294.0 1.5 295.0 5.0 296.0 1.3 297.0 1.2 299.0 3.8 300.0 2.1 301.0 1.5 303.0 2.8 304.0 1.1 308.0 1.4 311.0 1.1 312.0 1.6 313.0 5.7 314.0 10.3 315.0 2.9 316.0 1.7 318.0 1.8 319.0 1.1 321.0 3.8 322.0 1.1 325.0 1.3 326.0 1.4 327.0 2.8 328.0 1.0 331.0 1.6 336.0 1.9 337.0 1.6 339.0 1.9 343.0 1.4 353.0 11.7 354.0 5.0 355.0 10.1 356.0 2.7 357.0 10.7 358.0 3.1 368.0 31.8 369.0 10.0 370.0 2.0 371.0 8.8 372.0 3.0 373.0 1.4 386.0 37.4 387.0 11.1 388.0 1.9 404.0 1.9
KBr disc
nujol mull
