| SpectraBase Compound ID | 9PMXyZgpZzz |
|---|---|
| InChI | InChI=1S/C33H53N/c1-24(2)10-9-11-25(3)29-16-17-30-28-15-14-27-23-34(22-26-12-7-6-8-13-26)21-20-32(27,4)31(28)18-19-33(29,30)5/h6-8,12-13,24-25,27-31H,9-11,14-23H2,1-5H3/t25-,27+,28+,29-,30+,31+,32+,33-/m1/s1 |
| InChIKey | LZQIOHOJLXMIKH-IJXDZZBXSA-N |
| Mol Weight | 463.8 g/mol |
| Molecular Formula | C33H53N |
| Exact Mass | 463.417801 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | gh227r0a5U |
|---|---|
| Name | N-Benzyl-3-aza-5.alpha.-cholestane |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 463.417800711 u |
| Formula | C33H53N |
| InChI | InChI=1S/C33H53N/c1-24(2)10-9-11-25(3)29-16-17-30-28-15-14-27-23-34(22-26-12-7-6-8-13-26)21-20-32(27,4)31(28)18-19-33(29,30)5/h6-8,12-13,24-25,27-31H,9-11,14-23H2,1-5H3/t25-,27+,28+,29-,30+,31+,32+,33-/m1/s1 |
| InChIKey | LZQIOHOJLXMIKH-IJXDZZBXSA-N |
| Molecular Weight | 463.794 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@]3(CC2)[H])(CCN(CC=2C=CC=CC2)C4)C)[H])[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.870292 |