| SpectraBase Spectrum ID |
IBB42Vbu7an |
| Name |
.beta.-Alanine, N-(3-methylbut-2-enoyl)-, octadecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
423.371244439 u |
| Formula |
C26H49NO3 |
| InChI |
InChI=1S/C26H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-26(29)20-21-27-25(28)23-24(2)3/h23H,4-22H2,1-3H3,(H,27,28) |
| InChIKey |
CKIGYGSVBKQUHL-UHFFFAOYSA-N |
| Molecular Weight |
423.682 g/mol |
| SMILES |
CC(=CC(NCCC(OCCCCCCCCCCCCCCCCCC)=O)=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.954169 |
