| SpectraBase Compound ID | LuXf5e0ItT5 |
|---|---|
| InChI | InChI=1S/C43H58O4/c1-6-7-20-27-38-34-41(46-5)40(28-23-18-15-14-16-21-25-36(2)3)42(35-38)47-43(44)29-24-19-13-11-9-8-10-12-17-22-26-37-30-32-39(45-4)33-31-37/h8-13,17,19,22,24,26,29-36H,6-7,14-16,18,20-21,23,25,27-28H2,1-5H3/b10-8+,11-9+,17-12+,19-13+,26-22+,29-24- |
| InChIKey | BZCHUAMJHGXDQN-KBXBGQPUSA-N |
| Mol Weight | 638.9 g/mol |
| Molecular Formula | C43H58O4 |
| Exact Mass | 638.43351 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FPkNoktKZXN |
|---|---|
| Name | 2,4,6,8,10,12-Tridecahexaenoic acid, 13-(4-methoxyphenyl)-, 3-methoxy-2-(9-methyldecyl)-5-pentylphenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 638.433510344 u |
| Formula | C43H58O4 |
| InChI | InChI=1S/C43H58O4/c1-6-7-20-27-38-34-41(46-5)40(28-23-18-15-14-16-21-25-36(2)3)42(35-38)47-43(44)29-24-19-13-11-9-8-10-12-17-22-26-37-30-32-39(45-4)33-31-37/h8-13,17,19,22,24,26,29-36H,6-7,14-16,18,20-21,23,25,27-28H2,1-5H3/b10-8+,11-9+,17-12+,19-13+,26-22+,29-24- |
| InChIKey | BZCHUAMJHGXDQN-KBXBGQPUSA-N |
| Molecular Weight | 638.933 g/mol |
| SMILES | C=1(C(=C(OC)C=C(C1)CCCCC)CCCCCCCCC(C)C)OC(\C=C/C=C/C=C/C=C/C=C/C=C/C1=CC=C(C=C1)OC)=O |