| SpectraBase Compound ID | 3NhFomEPi8T |
|---|---|
| InChI | InChI=1S/C25H38O5/c1-15(4-9-23(28)29)19-7-8-20-18-6-5-16-12-17(30-14-26)10-11-24(16,2)21(18)13-22(27)25(19,20)3/h14-21H,4-13H2,1-3H3,(H,28,29)/t15-,16?,17?,18+,19-,20+,21+,24+,25-/m1/s1 |
| InChIKey | JIAQXWKDZDJACF-IWCQXDDVSA-N |
| Mol Weight | 418.6 g/mol |
| Molecular Formula | C25H38O5 |
| Exact Mass | 418.271924 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4ocZyNrGLYe |
|---|---|
| Name | 3-Formoxy-12-ketocholanic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 418.271924319 u |
| Formula | C25H38O5 |
| InChI | InChI=1S/C25H38O5/c1-15(4-9-23(28)29)19-7-8-20-18-6-5-16-12-17(30-14-26)10-11-24(16,2)21(18)13-22(27)25(19,20)3/h14-21H,4-13H2,1-3H3,(H,28,29)/t15-,16?,17?,18+,19-,20+,21+,24+,25-/m1/s1 |
| InChIKey | JIAQXWKDZDJACF-IWCQXDDVSA-N |
| Molecular Weight | 418.574 g/mol |
| SMILES | C1(CC[C@]2(C(C1)CC[C@@]1([C@@]2(CC(=O)[C@]2([C@]1(CC[C@@]2([C@@](CCC(O)=O)(C)[H])[H])[H])C)[H])[H])C)OC=O |