| SpectraBase Spectrum ID |
2MkvsyIruH4 |
| Name |
L-Isoleucine, N-propoxycarbonyl-, hexadecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
441.381809122 u |
| Formula |
C26H51NO4 |
| InChI |
InChI=1S/C26H51NO4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-22-30-25(28)24(23(4)7-3)27-26(29)31-21-6-2/h23-24H,5-22H2,1-4H3,(H,27,29) |
| InChIKey |
UJRALXNXMFTHJV-UHFFFAOYSA-N |
| Molecular Weight |
441.697 g/mol |
| SMILES |
CCCOC(NC(C(CC)C)C(OCCCCCCCCCCCCCCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.887769 |
