| SpectraBase Spectrum ID |
6QMM4rqmvhg |
| Name |
.beta.-Alanine, N-isobutyryl-, octadecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
411.371244439 u |
| Formula |
C25H49NO3 |
| InChI |
InChI=1S/C25H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29-24(27)20-21-26-25(28)23(2)3/h23H,4-22H2,1-3H3,(H,26,28) |
| InChIKey |
ZXNDCWQUKBGJPR-UHFFFAOYSA-N |
| Molecular Weight |
411.671 g/mol |
| SMILES |
CC(C)C(NCCC(OCCCCCCCCCCCCCCCCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.947528 |
