| SpectraBase Compound ID | 7HKnqSdAxv9 |
|---|---|
| InChI | InChI=1S/C25H40O5/c1-14(5-8-20(27)30-4)16-6-7-17-21-18(10-12-24(16,17)2)25(3)11-9-15(26)13-19(25)22(28)23(21)29/h14-19,21-22,26,28H,5-13H2,1-4H3/t14-,15-,16-,17+,18+,19+,21+,22-,24-,25-/m1/s1 |
| InChIKey | RYTXBFUFNOVAOB-WKGRRQNDSA-N |
| Mol Weight | 420.6 g/mol |
| Molecular Formula | C25H40O5 |
| Exact Mass | 420.287574 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | HVvwlYdp6Px |
|---|---|
| Name | 7-oxohyocholic acid methyl ester |
| Copyright | Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C25H40O5 |
| InChI | InChI=1S/C25H40O5/c1-14(5-8-20(27)30-4)16-6-7-17-21-18(10-12-24(16,17)2)25(3)11-9-15(26)13-19(25)22(28)23(21)29/h14-19,21-22,26,28H,5-13H2,1-4H3/t14-,15-,16-,17+,18+,19+,21+,22-,24-,25-/m1/s1 |
| InChIKey | RYTXBFUFNOVAOB-WKGRRQNDSA-N |
| Instrument Name | Finnigan TRACE DSQ |
| Ionization Type | EI |
| Literature Reference DOI | 10.1002/cctc.202101307 |
| Molecular Weight | 420.590 g/mol |
| SMILES | O[C@@]1(CC[C@@]2([C@@]3([C@@](C([C@@]([C@@]2(C1)[H])(O)[H])=O)([C@]1([C@](CC3)([C@](CC1)([C@](C)(CCC(OC)=O)[H])[H])C)[H])[H])[H])C)[H] |
| SPLASH | splash10-0a4i-5691000000-2ecde729f4ecb1b8d927 |
| Source of Spectrum | CCC-13-SM15-5-OMe |
| Wiley ID | 1865362 |