| SpectraBase Compound ID | 7LDc6HccvsZ |
|---|---|
| InChI | InChI=1S/C43H57ClO4/c1-6-7-20-27-37-33-41(47-5)38(28-23-18-15-14-16-21-25-35(2)3)42(34-37)48-43(45)29-24-19-13-11-9-8-10-12-17-22-26-36-30-31-40(46-4)39(44)32-36/h8-13,17,19,22,24,26,29-35H,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 | SQVXXAOHYUAUTM-KBXBGQPUSA-N |
| Mol Weight | 673.4 g/mol |
| Molecular Formula | C43H57ClO4 |
| Exact Mass | 672.394538 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EXtSSBOLVk3 |
|---|---|
| Name | 2,4,6,8,10,12-Tridecahexaenoic acid, 13-(3-chloro-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 | 672.394538011 u |
| Formula | C43H57ClO4 |
| InChI | InChI=1S/C43H57ClO4/c1-6-7-20-27-37-33-41(47-5)38(28-23-18-15-14-16-21-25-35(2)3)42(34-37)48-43(45)29-24-19-13-11-9-8-10-12-17-22-26-36-30-31-40(46-4)39(44)32-36/h8-13,17,19,22,24,26,29-35H,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 | SQVXXAOHYUAUTM-KBXBGQPUSA-N |
| 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/C=1C=C(Cl)C(=CC1)OC)=O |