| SpectraBase Compound ID | 2rEszo653nC |
|---|---|
| InChI | InChI=1S/C27H44O2/c1-18(2)9-8-10-19(3)20-12-13-21-25-22(14-16-26(20,21)4)27(5)15-7-6-11-24(27)29-17-23(25)28/h11,18-22,25H,6-10,12-17H2,1-5H3/t19-,20-,21+,22+,25+,26-,27-/m1/s1 |
| InChIKey | IJIGCORADLCVCK-JBGBTGPLSA-N |
| Mol Weight | 400.6 g/mol |
| Molecular Formula | C27H44O2 |
| Exact Mass | 400.334131 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | AgglhBwpiXh |
|---|---|
| Name | B-Homo-5-oxa-4-cholesten-7-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 400.334130655 u |
| Formula | C27H44O2 |
| InChI | InChI=1S/C27H44O2/c1-18(2)9-8-10-19(3)20-12-13-21-25-22(14-16-26(20,21)4)27(5)15-7-6-11-24(27)29-17-23(25)28/h11,18-22,25H,6-10,12-17H2,1-5H3/t19-,20-,21+,22+,25+,26-,27-/m1/s1 |
| InChIKey | IJIGCORADLCVCK-JBGBTGPLSA-N |
| Molecular Weight | 400.647 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(C(COC=4[C@]([C@]3(CC2)[H])(C)CCCC4)=O)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.843872 |