| SpectraBase Compound ID | JiUWPsJlvmy |
|---|---|
| InChI | InChI=1S/C27H42O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h6-7,11,17-18,20-24,28H,8-10,12-16H2,1-5H3/b11-6+/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | VMXMLOFNEQBYHM-INVHITAPSA-N |
| Mol Weight | 398.6 g/mol |
| Molecular Formula | C27H42O2 |
| Exact Mass | 398.318481 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1pMYZgnGZYA |
|---|---|
| Name | (22E)-3-beta-Hydroxycholesta-5,22-dien-24-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 398.318480590 u |
| Formula | C27H42O2 |
| InChI | InChI=1S/C27H42O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h6-7,11,17-18,20-24,28H,8-10,12-16H2,1-5H3/b11-6+/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | VMXMLOFNEQBYHM-INVHITAPSA-N |
| Molecular Weight | 398.631 g/mol |
| SMILES | C(=O)(\C=C\[C@]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(C[C@](CC4)(O)[H])=CC3)C)(CC2)[H])[H])(CC1)[H])C)[H])(C)[H])C(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.838231 |