SpectraBase Spectrum ID |
CUTjJiGx9KD |
Name |
L-Isoleucine, N-propoxycarbonyl-, heptadecyl ester |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
455.397459187 u |
Formula |
C27H53NO4 |
InChI |
InChI=1S/C27H53NO4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-31-26(29)25(24(4)7-3)28-27(30)32-22-6-2/h24-25H,5-23H2,1-4H3,(H,28,30) |
InChIKey |
FKTITYUTVBFAKA-UHFFFAOYSA-N |
Molecular Weight |
455.724 g/mol |
SMILES |
CCCOC(NC(C(CC)C)C(OCCCCCCCCCCCCCCCCC)=O)=O |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.902456 |