| SpectraBase Compound ID | CqwdKMQ7tLM |
|---|---|
| InChI | InChI=1S/C28H48O/c1-19(2)7-6-8-20(3)24-13-14-25-23-12-10-21-9-11-22(29)15-17-27(21,4)26(23)16-18-28(24,25)5/h9,19-20,22-26,29H,6-8,10-18H2,1-5H3/t20-,22-,23+,24-,25+,26+,27+,28-/m1/s1 |
| InChIKey | SFVATUWMYCEMTF-BTGNDISDSA-N |
| Mol Weight | 400.7 g/mol |
| Molecular Formula | C28H48O |
| Exact Mass | 400.370516 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4uvgkq8DjoW |
|---|---|
| Name | A-Homocholest-4A-en-3-ol, (3.beta.)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 400.370516165 u |
| Formula | C28H48O |
| InChI | InChI=1S/C28H48O/c1-19(2)7-6-8-20(3)24-13-14-25-23-12-10-21-9-11-22(29)15-17-27(21,4)26(23)16-18-28(24,25)5/h9,19-20,22-26,29H,6-8,10-18H2,1-5H3/t20-,22-,23+,24-,25+,26+,27+,28-/m1/s1 |
| InChIKey | SFVATUWMYCEMTF-BTGNDISDSA-N |
| Molecular Weight | 400.691 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CCC=4[C@@]([C@]3(CC2)[H])(CC[C@](O)(CC4)[H])C)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.934611 |