| SpectraBase Compound ID | 4GWXdrPaPyw |
|---|---|
| InChI | InChI=1S/C24H38O4/c1-14(4-9-21(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)22(17)20(26)13-24(18,19)3/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16?,17+,18-,19+,22-,23+,24-/m1/s1 |
| InChIKey | YGKAXBKDNMYWFU-DWLSPMDLSA-N |
| Mol Weight | 390.6 g/mol |
| Molecular Formula | C24H38O4 |
| Exact Mass | 390.27701 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3gmuhQJNZgP |
|---|---|
| Name | 3-Hydroxy-11-ketocholanic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 390.277009700 u |
| Formula | C24H38O4 |
| InChI | InChI=1S/C24H38O4/c1-14(4-9-21(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)22(17)20(26)13-24(18,19)3/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16?,17+,18-,19+,22-,23+,24-/m1/s1 |
| InChIKey | YGKAXBKDNMYWFU-DWLSPMDLSA-N |
| Molecular Weight | 390.564 g/mol |
| SMILES | C1(CC[C@]2(C(C1)CC[C@@]1([C@@]2(C(C[C@]2([C@]1(CC[C@@]2([C@@](CCC(O)=O)(C)[H])[H])[H])C)=O)[H])[H])C)O |