| SpectraBase Compound ID | 5jgLq83s2yu |
|---|---|
| InChI | InChI=1S/C28H37NO2/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/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2,5,8,11,14,17,20,23,26H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- |
| InChIKey | BUWVEXMRBAWBPJ-KUBAVDMBSA-N |
| Mol Weight | 419.6 g/mol |
| Molecular Formula | C28H37NO2 |
| Exact Mass | 419.282429 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | A4kqGn1Nx9G |
|---|---|
| Name | cis-4,7,10,13,16,19-Docosahexaenoic acid, picolinyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 419.282429433 u |
| Formula | C28H37NO2 |
| InChI | InChI=1S/C28H37NO2/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/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2,5,8,11,14,17,20,23,26H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- |
| InChIKey | BUWVEXMRBAWBPJ-KUBAVDMBSA-N |
| Molecular Weight | 419.609 g/mol |
| SMILES | C(OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C1=CC=CN=C1 |