| SpectraBase Spectrum ID |
82Zs04gYZY7 |
| Name |
Picolinyl docosa-13-yn-15-trans-enoate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
425.329379627 u |
| Formula |
C28H43NO2 |
| InChI |
InChI=1S/C28H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28(30)31-26-27-22-21-24-29-25-27/h7-8,21-22,24-25H,2-6,11-20,23,26H2,1H3/b8-7+ |
| InChIKey |
REKMVJBJCOUDPB-BQYQJAHWSA-N |
| Molecular Weight |
425.657 g/mol |
| SMILES |
C1=CN=CC(=C1)COC(CCCCCCCCCCCC#C\C=C\CCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.896273 |
