| SpectraBase Compound ID | 6g1DjA6TuOn |
|---|---|
| InChI | InChI=1S/C25H40O4/c1-16(4-9-23(27)28)20-7-8-21-19-6-5-17-14-18(29-15-26)10-12-24(17,2)22(19)11-13-25(20,21)3/h15-22H,4-14H2,1-3H3,(H,27,28)/t16?,17?,18-,19?,20?,21?,22?,24?,25?/m1/s1 |
| InChIKey | PBSOPSDEYNTFAZ-ZJAQSJFQSA-N |
| Mol Weight | 404.6 g/mol |
| Molecular Formula | C25H40O4 |
| Exact Mass | 404.29266 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | J9icTgmW9HL |
|---|---|
| Name | Lithocholic acid - formate |
| Alternate Name(s) | (3alpha)-3-(formyloxy)cholan-24-oic acid Formyl-Lithocholic Acid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C25H40O4 |
| InChI | InChI=1S/C25H40O4/c1-16(4-9-23(27)28)20-7-8-21-19-6-5-17-14-18(29-15-26)10-12-24(17,2)22(19)11-13-25(20,21)3/h15-22H,4-14H2,1-3H3,(H,27,28)/t16?,17?,18-,19?,20?,21?,22?,24?,25?/m1/s1 |
| InChIKey | PBSOPSDEYNTFAZ-ZJAQSJFQSA-N |
| Molecular Weight | 404.591 g/mol |
| SMILES | OC(CCC(C1C2(C(C3CCC4C(C3CC2)(CC[C@@](OC=O)(C4)[H])C)CC1)C)C)=O |
| SPLASH | splash10-0aor-0952000000-2f3ef0d419c5c2b79a50 |
| Source of Spectrum | X2-53-154-3 |
| Wiley ID | 1603391 |