| SpectraBase Compound ID | LH7qlT7csh6 |
|---|---|
| InChI | InChI=1S/C27H42O2/c1-18(2)9-8-10-19(3)21-12-13-22-20-17-25(28)29-24-11-6-7-15-27(24,5)23(20)14-16-26(21,22)4/h6-7,11,18-23H,8-10,12-17H2,1-5H3/t19-,20+,21-,22+,23+,26-,27-/m1/s1 |
| InChIKey | SAVONOFUIIGLMF-VHHOZFFRSA-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 | KQ1bdcPU2IK |
|---|---|
| Name | B-Homo-6-oxa-2(3),4(5)-cholest-dien-7-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/c1-18(2)9-8-10-19(3)21-12-13-22-20-17-25(28)29-24-11-6-7-15-27(24,5)23(20)14-16-26(21,22)4/h6-7,11,18-23H,8-10,12-17H2,1-5H3/t19-,20+,21-,22+,23+,26-,27-/m1/s1 |
| InChIKey | SAVONOFUIIGLMF-VHHOZFFRSA-N |
| Molecular Weight | 398.631 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC(OC=4[C@@]([C@]3(CC2)[H])(CC=CC4)C)=O)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.941378 |