| SpectraBase Compound ID | GBDdUFP5Wyn |
|---|---|
| InChI | InChI=1S/C28H48O3/c1-18(2)19(3)7-8-20(4)23-9-10-24-22(13-16-29)25(12-15-27(23,24)5)28(6)14-11-21(30)17-26(28)31/h13,18,20-21,23-26,29-31H,3,7-12,14-17H2,1-2,4-6H3/b22-13-/t20?,21-,23+,24?,25?,26-,27+,28+/m0/s1 |
| InChIKey | JWRJEOLXHGWEOF-ZTAUGYIFSA-N |
| Mol Weight | 432.7 g/mol |
| Molecular Formula | C28H48O3 |
| Exact Mass | 432.360345 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2hfJTifJDmi |
|---|---|
| Name | (7Z)-24-Methyl-5,6-seco-cholest-7,24(28)-diene-3.beta.,5.beta.,6-triol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 432.360345403 u |
| Formula | C28H48O3 |
| InChI | InChI=1S/C28H48O3/c1-18(2)19(3)7-8-20(4)23-9-10-24-22(13-16-29)25(12-15-27(23,24)5)28(6)14-11-21(30)17-26(28)31/h13,18,20-21,23-26,29-31H,3,7-12,14-17H2,1-2,4-6H3/b22-13-/t20?,21-,23+,24?,25?,26-,27+,28+/m0/s1 |
| InChIKey | JWRJEOLXHGWEOF-ZTAUGYIFSA-N |
| Molecular Weight | 432.689 g/mol |
| SMILES | [C@]12(C(\C(=C\CO)C([C@@]3([C@](C[C@](CC3)(O)[H])(O)[H])C)CC1)CC[C@@]2(C(CCC(=C)C(C)C)C)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.851111 |