| SpectraBase Compound ID | 8HHBCRAPTmg |
|---|---|
| InChI | InChI=1S/C47H61ClO4/c1-6-7-24-31-41-37-45(51-5)42(32-27-22-19-18-20-25-29-39(2)3)46(38-41)52-47(49)33-28-23-17-15-13-11-9-8-10-12-14-16-21-26-30-40-34-35-44(50-4)43(48)36-40/h8-17,21,23,26,28,30,33-39H,6-7,18-20,22,24-25,27,29,31-32H2,1-5H3/b10-8+,11-9+,14-12+,15-13+,21-16+,23-17+,30-26+,33-28- |
| InChIKey | IMJRYVYITMILSL-VMTHVZCUSA-N |
| Mol Weight | 725.5 g/mol |
| Molecular Formula | C47H61ClO4 |
| Exact Mass | 724.425838 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KJdeKGs3bfD |
|---|---|
| Name | 2,4,6,8,10,12,14,16-Heptadecaoctaenoic acid, 17-(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 | 724.425838140 u |
| Formula | C47H61ClO4 |
| InChI | InChI=1S/C47H61ClO4/c1-6-7-24-31-41-37-45(51-5)42(32-27-22-19-18-20-25-29-39(2)3)46(38-41)52-47(49)33-28-23-17-15-13-11-9-8-10-12-14-16-21-26-30-40-34-35-44(50-4)43(48)36-40/h8-17,21,23,26,28,30,33-39H,6-7,18-20,22,24-25,27,29,31-32H2,1-5H3/b10-8+,11-9+,14-12+,15-13+,21-16+,23-17+,30-26+,33-28- |
| InChIKey | IMJRYVYITMILSL-VMTHVZCUSA-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=C/C=C/C=1C=C(Cl)C(=CC1)OC)=O |