| SpectraBase Compound ID | ErKxtuQu0fT |
|---|---|
| InChI | InChI=1S/C26H39F3O4/c1-15(4-9-22(30)31)19-7-8-20-18-6-5-16-14-17(33-23(32)26(27,28)29)10-12-24(16,2)21(18)11-13-25(19,20)3/h15-21H,4-14H2,1-3H3,(H,30,31)/t15-,16-,17-,18+,19-,20+,21+,24+,25-/m1/s1 |
| InChIKey | KMTDQGKWDQYXCL-BXVWHTCBSA-N |
| Mol Weight | 472.6 g/mol |
| Molecular Formula | C26H39F3O4 |
| Exact Mass | 472.280044 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | K68trZQDaAE |
|---|---|
| Name | 3.alpha.-Trifluoroacetoxy-5.beta.-cholan-24-oic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 472.280044221 u |
| Formula | C26H39F3O4 |
| InChI | InChI=1S/C26H39F3O4/c1-15(4-9-22(30)31)19-7-8-20-18-6-5-16-14-17(33-23(32)26(27,28)29)10-12-24(16,2)21(18)11-13-25(19,20)3/h15-21H,4-14H2,1-3H3,(H,30,31)/t15-,16-,17-,18+,19-,20+,21+,24+,25-/m1/s1 |
| InChIKey | KMTDQGKWDQYXCL-BXVWHTCBSA-N |
| Molecular Weight | 472.589 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@]4([C@@]([C@]3(CC2)[H])(CC[C@@](OC(C(F)(F)F)=O)(C4)[H])C)[H])[H])(CC[C@@]1([C@@](CCC(=O)O)(C)[H])[H])[H])C |