| SpectraBase Spectrum ID |
H90QhFLFWpf |
| Name |
Isonipecotic acid, N-(3-cyclopentylpropionyl)-, dodecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
421.355594374 u |
| Formula |
C26H47NO3 |
| InChI |
InChI=1S/C26H47NO3/c1-2-3-4-5-6-7-8-9-10-13-22-30-26(29)24-18-20-27(21-19-24)25(28)17-16-23-14-11-12-15-23/h23-24H,2-22H2,1H3 |
| InChIKey |
SGKKASDCIUANLK-UHFFFAOYSA-N |
| Molecular Weight |
421.666 g/mol |
| SMILES |
CCCCCCCCCCCCOC(C1CCN(C(=O)CCC2CCCC2)CC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.949381 |
