| SpectraBase Compound ID | Ceifmb1Xp1E |
|---|---|
| InChI | InChI=1S/C44H59ClO4/c1-35(2)24-19-15-13-14-17-21-28-39-42(48-6)33-38(27-23-25-36(3)4)34-43(39)49-44(46)29-22-18-12-10-8-7-9-11-16-20-26-37-30-31-41(47-5)40(45)32-37/h7-12,16,18,20,22,26,29-36H,13-15,17,19,21,23-25,27-28H2,1-6H3/b9-7+,10-8+,16-11+,18-12+,26-20+,29-22+ |
| InChIKey | DQWMYYFIOVAZKW-GMRPLSALSA-N |
| Mol Weight | 687.4 g/mol |
| Molecular Formula | C44H59ClO4 |
| Exact Mass | 686.410188 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 62ZSQG2Uq3D |
|---|---|
| Name | 2,4,6,8,10,12-Tridecahexaenoic acid, 13-(3-chloro-4-methoxyphenyl)-, 3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl ester |
| CAS Registry Number | 71142-33-1 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C44H59ClO4 |
| InChI | InChI=1S/C44H59ClO4/c1-35(2)24-19-15-13-14-17-21-28-39-42(48-6)33-38(27-23-25-36(3)4)34-43(39)49-44(46)29-22-18-12-10-8-7-9-11-16-20-26-37-30-31-41(47-5)40(45)32-37/h7-12,16,18,20,22,26,29-36H,13-15,17,19,21,23-25,27-28H2,1-6H3/b9-7+,10-8+,16-11+,18-12+,26-20+,29-22+ |
| InChIKey | DQWMYYFIOVAZKW-GMRPLSALSA-N |
| Molecular Weight | 687.405 g/mol |
| SMILES | COc1c(Cl)cc(\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)Oc2cc(CCCC(C)C)cc(OC)c2CCCCCCCCC(C)C)cc1 |
| SPLASH | splash10-03k9-0196002000-26ff8fab9875e65006fa |
| Source of Spectrum | K-112-2005-0 |
| Synonyms | 3-Methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl (2E,4E,6E,8E,10E,12E)-13-(3-chloro-4-methoxyphenyl)-2,4,6,8,10,12-tridecahexaenoate (2E,4E,6E,8E,10E,12E)-13-(3-chloro-4-methoxyphenyl)trideca-2,4,6,8,10,12-hexaenoic acid [3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] ester [3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] (2E,4E,6E,8E,10E,12E)-13-(3-chloro-4-methoxyphenyl)trideca-2,4,6,8,10,12-hexaenoate [5-isohexyl-3-methoxy-2-(9-methyldecyl)phenyl] (2E,4E,6E,8E,10E,12E)-13-(3-chloro-4-methoxy-phenyl)trideca-2,4,6,8,10,12-hexaenoate [3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] (2E,4E,6E,8E,10E,12E)-13-(3-chloranyl-4-methoxy-phenyl)trideca-2,4,6,8,10,12-hexaenoate |
| Wiley ID | 1414567 |