| SpectraBase Compound ID | A3NhFwSR2Uq |
|---|---|
| InChI | InChI=1S/C26H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-26(28)25-21-20-22-27-24-25/h3-4,6-7,9-10,12-13,15-16,20-22,24H,2,5,8,11,14,17-19,23H2,1H3/b4-3+,7-6+,10-9+,13-12+,16-15+ |
| InChIKey | VGHQHKANMYBRHH-RCHUDCCISA-N |
| Mol Weight | 393.6 g/mol |
| Molecular Formula | C26H35NO2 |
| Exact Mass | 393.266779 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9eeLstKes1W |
|---|---|
| Name | Eicosa-5,8,11,14,17-pentaen--1-ol, nicotinate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 393.266779369 u |
| Formula | C26H35NO2 |
| InChI | InChI=1S/C26H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-26(28)25-21-20-22-27-24-25/h3-4,6-7,9-10,12-13,15-16,20-22,24H,2,5,8,11,14,17-19,23H2,1H3/b4-3+,7-6+,10-9+,13-12+,16-15+ |
| InChIKey | VGHQHKANMYBRHH-RCHUDCCISA-N |
| Molecular Weight | 393.571 g/mol |
| SMILES | C1=CC(C(=O)OCCCC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC)=CN=C1 |