| SpectraBase Spectrum ID |
280HhY3AfLV |
| Name |
L-Alanine, N-(p-toluoyl)-, heptadecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
445.355594374 u |
| Formula |
C28H47NO3 |
| InChI |
InChI=1S/C28H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(31)25(3)29-27(30)26-21-19-24(2)20-22-26/h19-22,25H,4-18,23H2,1-3H3,(H,29,30) |
| InChIKey |
VTYVFNJSWHQMQG-UHFFFAOYSA-N |
| Molecular Weight |
445.688 g/mol |
| SMILES |
C1=CC(=CC=C1C(NC(C(OCCCCCCCCCCCCCCCCC)=O)C)=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.80962 |
