| SpectraBase Compound ID | 3IWpQpVdttY |
|---|---|
| InChI | InChI=1S/C25H40O4/c1-15(8-11-22(28)29-4)17-9-10-18-23-19(14-21(27)25(17,18)3)24(2)12-6-5-7-16(24)13-20(23)26/h7,15,17-21,23,26-27H,5-6,8-14H2,1-4H3/t15-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1 |
| InChIKey | CZIAPJGORSLQJV-DIKJIDOYSA-N |
| Mol Weight | 404.6 g/mol |
| Molecular Formula | C25H40O4 |
| Exact Mass | 404.29266 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GkOjAgiqsqX |
|---|---|
| Name | 7Alpha,12ALPHA-dihydroxychol-4-enoic acid-methylester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 404.292659764 u |
| Formula | C25H40O4 |
| InChI | InChI=1S/C25H40O4/c1-15(8-11-22(28)29-4)17-9-10-18-23-19(14-21(27)25(17,18)3)24(2)12-6-5-7-16(24)13-20(23)26/h7,15,17-21,23,26-27H,5-6,8-14H2,1-4H3/t15-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1 |
| InChIKey | CZIAPJGORSLQJV-DIKJIDOYSA-N |
| Molecular Weight | 404.591 g/mol |
| SMILES | C1C[C@]2(C(=CC1)C[C@]([C@@]1([C@@]2(C[C@@]([C@]2([C@]1(CC[C@@]2([C@](C)(CCC(=O)OC)[H])[H])[H])C)(O)[H])[H])[H])(O)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.960721 |