| SpectraBase Compound ID | BnnCxuZ7mVj |
|---|---|
| InChI | InChI=1S/C21H40/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h13,15,17,19H,3-12,14,16,18,20-21H2,1-2H3/b15-13+,19-17+ |
| InChIKey | PPZAJDOJEIBJFI-ZJLNESDTSA-N |
| Mol Weight | 292.6 g/mol |
| Molecular Formula | C21H40 |
| Exact Mass | 292.313001 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LShin6nHOnH |
|---|---|
| Name | Orlistat-m/artifact -H2CO3 P859 |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 292.313001288 u |
| Formula | C21H40 |
| InChI | InChI=1S/C21H40/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h13,15,17,19H,3-12,14,16,18,20-21H2,1-2H3/b15-13+,19-17+ |
| InChIKey | PPZAJDOJEIBJFI-ZJLNESDTSA-N |
| Molecular Weight | 292.551 g/mol |
| SMILES | C(\C=C\C=C\CCCCCC)CCCCCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.944528 |