| SpectraBase Compound ID | 2JfdGDDEE7p |
|---|---|
| InChI | InChI=1S/C29H46O3/c1-6-32-27(31)20(3)9-7-8-19(2)24-12-13-25-23-11-10-21-18-22(30)14-16-28(21,4)26(23)15-17-29(24,25)5/h9-10,19,22-26,30H,6-8,11-18H2,1-5H3/b20-9+/t19-,22+,23+,24-,25+,26+,28+,29-/m1/s1 |
| InChIKey | DNSANGNVKNRYKQ-FWYQQPAASA-N |
| Mol Weight | 442.7 g/mol |
| Molecular Formula | C29H46O3 |
| Exact Mass | 442.344695 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9OqTKxpGsAY |
|---|---|
| Name | Ethyl (24E)-3B-hydroxycholesta-5,24-dien-26-oate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 442.344695338 u |
| Formula | C29H46O3 |
| InChI | InChI=1S/C29H46O3/c1-6-32-27(31)20(3)9-7-8-19(2)24-12-13-25-23-11-10-21-18-22(30)14-16-28(21,4)26(23)15-17-29(24,25)5/h9-10,19,22-26,30H,6-8,11-18H2,1-5H3/b20-9+/t19-,22+,23+,24-,25+,26+,28+,29-/m1/s1 |
| InChIKey | DNSANGNVKNRYKQ-FWYQQPAASA-N |
| Molecular Weight | 442.684 g/mol |
| SMILES | C1[C@](O)(CC=2[C@](C)(C1)[C@@]1([C@](CC2)([H])[C@]2([C@]([C@](CC2)([C@@](CC\C=C/(C)C(OCC)=O)(C)[H])[H])(C)CC1)[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.921509 |