| SpectraBase Compound ID | ENqCaUSC8fx |
|---|---|
| InChI | InChI=1S/C45H59ClO4/c1-6-7-22-29-39-35-43(49-5)40(30-25-20-17-16-18-23-27-37(2)3)44(36-39)50-45(47)31-26-21-15-13-11-9-8-10-12-14-19-24-28-38-32-33-42(48-4)41(46)34-38/h8-15,19,21,24,26,28,31-37H,6-7,16-18,20,22-23,25,27,29-30H2,1-5H3/b9-8+,12-10+,13-11+,19-14+,21-15+,28-24+,31-26- |
| InChIKey | HFLXTLLPFZOFBW-IPJSGESYSA-N |
| Mol Weight | 699.4 g/mol |
| Molecular Formula | C45H59ClO4 |
| Exact Mass | 698.410188 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2KuNoiD4ZAc |
|---|---|
| Name | 2,4,6,8,10,12,14-Pentadecaheptaenoic acid, 15-(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 | 698.410188076 u |
| Formula | C45H59ClO4 |
| InChI | InChI=1S/C45H59ClO4/c1-6-7-22-29-39-35-43(49-5)40(30-25-20-17-16-18-23-27-37(2)3)44(36-39)50-45(47)31-26-21-15-13-11-9-8-10-12-14-19-24-28-38-32-33-42(48-4)41(46)34-38/h8-15,19,21,24,26,28,31-37H,6-7,16-18,20,22-23,25,27,29-30H2,1-5H3/b9-8+,12-10+,13-11+,19-14+,21-15+,28-24+,31-26- |
| InChIKey | HFLXTLLPFZOFBW-IPJSGESYSA-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=1C=C(Cl)C(=CC1)OC)=O |