| SpectraBase Compound ID | DDK6SqGsFY7 |
|---|---|
| InChI | InChI=1S/C26H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(28)29-24-25-20-19-22-27-23-25/h3-4,6-7,9-10,12-13,15-16,19-20,22-23H,2,5,8,11,14,17-18,21,24H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15- |
| InChIKey | ZGIIDDNKYLSQBH-JLNKQSITSA-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 | 4x65ysv3Pdj |
|---|---|
| Name | cis-5,8,11,14,17-Eicosapentaenoic acid, picolinyl ester |
| 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/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(28)29-24-25-20-19-22-27-23-25/h3-4,6-7,9-10,12-13,15-16,19-20,22-23H,2,5,8,11,14,17-18,21,24H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15- |
| InChIKey | ZGIIDDNKYLSQBH-JLNKQSITSA-N |
| Molecular Weight | 393.571 g/mol |
| SMILES | C(=O)(OCC1=CN=CC=C1)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |