| SpectraBase Spectrum ID |
65iNNohyWX2 |
| Name |
L-Isoleucine, N-methoxycarbonyl-, isohexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
273.194008349 u |
| Formula |
C14H27NO4 |
| InChI |
InChI=1S/C14H27NO4/c1-6-11(4)12(15-14(17)18-5)13(16)19-9-7-8-10(2)3/h10-12H,6-9H2,1-5H3,(H,15,17) |
| InChIKey |
NVQHHZNCDZQXEQ-UHFFFAOYSA-N |
| SMILES |
COC(NC(C(CC)C)C(OCCCC(C)C)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.93886 |
