| SpectraBase Compound ID | 6c7dJnTXfPg |
|---|---|
| InChI | InChI=1S/C27H43NO2/c1-19(2)10-9-11-20(3)22-12-13-23-21-18-25(29)30-27(5,15-7-6-8-17-28)24(21)14-16-26(22,23)4/h6,8,19-24H,7,9-16,18H2,1-5H3/b8-6+/t20-,21+,22-,23+,24+,26-,27+/m1/s1 |
| InChIKey | PIKMPFHAGPWQAM-XWXIOYARSA-N |
| Mol Weight | 413.6 g/mol |
| Molecular Formula | C27H43NO2 |
| Exact Mass | 413.32938 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | AnVtOpBMAQz |
|---|---|
| Name | (10S)-4,5-Seco-4-cyano-5-oxa-3-cholesten-6-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 413.329379627 u |
| Formula | C27H43NO2 |
| InChI | InChI=1S/C27H43NO2/c1-19(2)10-9-11-20(3)22-12-13-23-21-18-25(29)30-27(5,15-7-6-8-17-28)24(21)14-16-26(22,23)4/h6,8,19-24H,7,9-16,18H2,1-5H3/b8-6+/t20-,21+,22-,23+,24+,26-,27+/m1/s1 |
| InChIKey | PIKMPFHAGPWQAM-XWXIOYARSA-N |
| Molecular Weight | 413.646 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC(=O)O[C@]([C@]3(CC2)[H])(CC\C=C\C#N)C)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.912628 |