| SpectraBase Spectrum ID |
LeH9D9mbrvj |
| Name |
dl-Alanine, N-methyl-N-(byt-2-yn-1-yloxycarbonyl)-, octadecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
451.366159058 u |
| Formula |
C27H49NO4 |
| InChI |
InChI=1S/C27H49NO4/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-31-26(29)25(3)28(4)27(30)32-23-8-6-2/h25H,5,7,9-24H2,1-4H3 |
| InChIKey |
PHPKFRJDFLFVDY-UHFFFAOYSA-N |
| Molecular Weight |
451.692 g/mol |
| SMILES |
CC(N(C)C(=O)OCC#CC)C(=O)OCCCCCCCCCCCCCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.908196 |
