18β-Glycyrrhetinic Acid(471-53-4) MS
Product Name18β-Glycyrrhetinic Acid
CAS471-53-4
Molecular FormulaC30H46O4
Molecular Weight470.68
InChIInChI=1/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/s3
InChIKey MPDGHEJMBKOTSU-QBZZSBEKNA-N
SmilesC[C@@]12CC[C@@]3([H])C([C@@H](O)CC[C@]3(C)[C@@]1([H])C(C=C1[C@]3([H])C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@@]21C)=O)(C)C |&1:1,4,7,11,13,18,21,28,32,r|
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MassMS-NW-2423 glycyrrhetinic acid C30H46O4 (Mass of molecular ion: 470)
Source Temperature: 250 °C Sample Temperature: 180 °C Direct, 75 eV
17.0 1.8 18.0 10.1 27.0 2.9 28.0 3.1 29.0 7.7 39.0 3.4 41.0 27.6 42.0 1.5 43.0 18.1 44.0 2.2 45.0 1.9 53.0 6.1 54.0 1.1 55.0 22.5 56.0 1.5 57.0 6.2 59.0 2.3 65.0 2.5 67.0 12.1 68.0 1.7 69.0 19.6 70.0 1.3 71.0 5.3 77.0 6.7 78.0 1.5 79.0 11.1 80.0 3.2 81.0 20.9 82.0 2.9 83.0 8.7 85.0 2.2 87.0 1.4 91.0 13.4 92.0 2.3 93.0 16.4 94.0 4.3 95.0 25.9 96.0 4.7 97.0 6.9 103.0 1.4 105.0 18.5 106.0 3.7 107.0 18.8 108.0 7.5 109.0 14.8 110.0 2.2 111.0 2.4 115.0 2.4 116.0 1.3 117.0 3.7 118.0 2.0 119.0 18.2 120.0 5.8 121.0 24.4 122.0 5.2 123.0 7.8 124.0 1.1 125.0 1.8 127.0 1.0 128.0 2.2 129.0 2.9 130.0 1.4 131.0 5.7 132.0 2.1 133.0 12.7 134.0 4.4 135.0 100.0 136.0 12.0 137.0 3.9 139.0 2.5 141.0 2.1 142.0 1.9 143.0 3.3 144.0 1.7 145.0 7.1 146.0 2.6 147.0 11.8 148.0 7.9 149.0 12.7 150.0 2.1 151.0 2.0 153.0 1.7 155.0 2.0 156.0 1.3 157.0 3.9 158.0 1.9 159.0 10.3 160.0 3.3 161.0 12.2 162.0 3.5 163.0 3.8 164.0 1.0 165.0 1.6 167.0 2.4 169.0 1.7 171.0 3.3 172.0 2.8 173.0 12.0 174.0 15.0 175.0 57.8 176.0 11.2 177.0 4.3 178.0 1.0 179.0 1.7 181.0 4.4 182.0 1.0 183.0 1.9 185.0 2.6 186.0 1.2 187.0 6.1 188.0 5.5 189.0 14.3 190.0 4.5 191.0 4.5 192.0 15.8 193.0 20.1 194.0 2.9 195.0 1.1 197.0 1.7 199.0 3.9 200.0 1.3 201.0 7.5 202.0 2.2 203.0 2.9 205.0 1.3 207.0 2.0 209.0 1.1 211.0 2.1 213.0 2.3 214.0 1.8 215.0 4.6 216.0 21.4 217.0 14.8 218.0 3.3 219.0 6.7 220.0 1.5 221.0 1.4 227.0 1.7 229.0 2.6 230.0 1.7 231.0 2.4 232.0 7.4 233.0 2.9 234.0 5.0 235.0 5.1 236.0 1.3 237.0 1.0 239.0 1.0 241.0 1.2 243.0 1.4 247.0 3.4 248.0 9.8 249.0 2.2 253.0 1.4 255.0 2.3 257.0 10.7 258.0 2.6 259.0 1.1 261.0 1.0 262.0 74.7 263.0 14.4 264.0 2.0 269.0 2.6 270.0 1.6 271.0 3.6 272.0 1.5 283.0 1.4 284.0 1.7 285.0 1.7 287.0 1.1 289.0 1.0 301.0 10.0 302.0 2.6 303.0 68.6 304.0 15.0 305.0 2.1 315.0 1.2 316.0 1.2 317.0 3.7 318.0 1.0 406.0 1.2 409.0 1.2 424.0 2.5 437.0 2.0 452.0 1.6 455.0 1.3 470.0 5.4 471.0 1.9
in CDCl3
KBr disc
nujol mull
