| SpectraBase Compound ID | 2OLiZ0VszAm |
|---|---|
| InChI | InChI=1S/C45H57ClO4/c1-4-5-6-7-8-9-17-20-23-26-29-40-43(48)35-39(33-37(2)3)36-44(40)50-45(49)30-27-24-21-18-15-13-11-10-12-14-16-19-22-25-28-38-31-32-42(47)41(46)34-38/h10-16,18-19,21-22,24-25,27-28,30-32,34-37,47-48H,4-9,17,20,23,26,29,33H2,1-3H3/b12-10+,13-11+,16-14+,18-15+,22-19+,24-21+,28-25+,30-27- |
| InChIKey | FGTGLWITUJZAAK-IDLXIYOBSA-N |
| Mol Weight | 697.4 g/mol |
| Molecular Formula | C45H57ClO4 |
| Exact Mass | 696.394538 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BR44iObqxIr |
|---|---|
| Name | 2,4,6,8,10,12,14,16-Heptadecaoctaenoic acid, 17-(3-chloro-4-hydroxyphenyl)-, 2-dodecyl-3-hydroxy-5-(2-methylpropyl)phenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 696.394538011 u |
| Formula | C45H57ClO4 |
| InChI | InChI=1S/C45H57ClO4/c1-4-5-6-7-8-9-17-20-23-26-29-40-43(48)35-39(33-37(2)3)36-44(40)50-45(49)30-27-24-21-18-15-13-11-10-12-14-16-19-22-25-28-38-31-32-42(47)41(46)34-38/h10-16,18-19,21-22,24-25,27-28,30-32,34-37,47-48H,4-9,17,20,23,26,29,33H2,1-3H3/b12-10+,13-11+,16-14+,18-15+,22-19+,24-21+,28-25+,30-27- |
| InChIKey | FGTGLWITUJZAAK-IDLXIYOBSA-N |
| SMILES | C=1(C(=C(O)C=C(C1)CC(C)C)CCCCCCCCCCCC)OC(\C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=1C=C(Cl)C(=CC1)O)=O |