| SpectraBase Compound ID | AyxbzrF2hv4 |
|---|---|
| InChI | InChI=1S/C27H45NO/c1-18(2)9-8-10-19(3)21-12-13-22-24-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-28-25(24)29/h17-19,21-24H,6-16H2,1-5H3,(H,28,29)/t19-,21-,22+,23+,24+,26+,27-/m1/s1 |
| InChIKey | FTKRSIHHUWCFNR-VQPMOVACSA-N |
| Mol Weight | 399.7 g/mol |
| Molecular Formula | C27H45NO |
| Exact Mass | 399.350115 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | B66LhNGWrZP |
|---|---|
| Name | 7-aza-B-Homocholest-5-en-7A-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 399.350115072 u |
| Formula | C27H45NO |
| InChI | InChI=1S/C27H45NO/c1-18(2)9-8-10-19(3)21-12-13-22-24-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-28-25(24)29/h17-19,21-24H,6-16H2,1-5H3,(H,28,29)/t19-,21-,22+,23+,24+,26+,27-/m1/s1 |
| InChIKey | FTKRSIHHUWCFNR-VQPMOVACSA-N |
| Molecular Weight | 399.663 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(C(NC=C4[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) | 0.9329 |