| SpectraBase Compound ID | Hnn6syeNTS0 |
|---|---|
| InChI | InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- |
| InChIKey | MBMBGCFOFBJSGT-KUBAVDMBSA-N |
| Mol Weight | 328.5 g/mol |
| Molecular Formula | C22H32O2 |
| Exact Mass | 328.24023 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | GWtOhBu7UK8 |
|---|---|
| Name | Doconexent |
| CAS Registry Number | 6217-54-5 |
| Classification | Chemical |
| Comments | Spectrum verified by independent measurements in external laboratories |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass | 328.240230268 u |
| Formula | C22H32O2 |
| InChI | InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- |
| InChIKey | MBMBGCFOFBJSGT-KUBAVDMBSA-N |
| Ionization Type | Electron Ionization (EI) |
| Molecular Weight | 328.496 g/mol |
| Nominal Mass | 328 u |
| Quality | 958 |
| Retention Index | 2319 |
| SMILES | OC(CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)=O |
| SPLASH | splash10-002f-9300000000-ba757e501728b73a63ed |
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Synonyms | cis-4,7,10,13,16,19-Docosahexanoic acid |
| Technique | GC/MS |
| Wiley ID | DD2024_030562 |