| SpectraBase Spectrum ID |
1cUA3n5OHcz |
| Name |
Isonipecotic acid, N-ethoxycarbonyl-, hexadecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
425.350508993 u |
| Formula |
C25H47NO4 |
| InChI |
InChI=1S/C25H47NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-24(27)23-18-20-26(21-19-23)25(28)29-4-2/h23H,3-22H2,1-2H3 |
| InChIKey |
KZAKLDZDHISVBE-UHFFFAOYSA-N |
| Molecular Weight |
425.654 g/mol |
| SMILES |
C1N(CCC(C1)C(OCCCCCCCCCCCCCCCC)=O)C(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.845626 |
