| SpectraBase Compound ID | CWPjYG3chn2 |
|---|---|
| InChI | InChI=1S/C30H40O4/c1-3-4-5-6-7-8-9-10-13-19-24-28(34-30(32)27-22-17-16-18-23-27)25-20-14-11-12-15-21-26-29(31)33-2/h4-5,7-8,10,13-14,16-20,22-24,28H,3,6,9,11-12,15,21,25-26H2,1-2H3/b5-4+,8-7-,13-10+,20-14+,24-19+/t28-/m0/s1 |
| InChIKey | GEPXKNPZBXUBSJ-RDDHISEPSA-N |
| Mol Weight | 464.6 g/mol |
| Molecular Formula | C30H40O4 |
| Exact Mass | 464.29266 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5RGsB5YzbH6 |
|---|---|
| Name | Methyl 10-(benzoyloxy)docosa-7,11,13,16,19-pentaenoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 464.292659764 u |
| Formula | C30H40O4 |
| InChI | InChI=1S/C30H40O4/c1-3-4-5-6-7-8-9-10-13-19-24-28(34-30(32)27-22-17-16-18-23-27)25-20-14-11-12-15-21-26-29(31)33-2/h4-5,7-8,10,13-14,16-20,22-24,28H,3,6,9,11-12,15,21,25-26H2,1-2H3/b5-4+,8-7-,13-10+,20-14+,24-19+/t28-/m0/s1 |
| InChIKey | GEPXKNPZBXUBSJ-RDDHISEPSA-N |
| Molecular Weight | 464.646 g/mol |
| SMILES | C(O[C@@](\C=C\C=C\C\C=C/C\C=C\CC)(C\C=C\CCCCCC(=O)OC)[H])(=O)C1=CC=CC=C1 |