| SpectraBase Compound ID | Kklan85inWT |
|---|---|
| InChI | InChI=1S/C26H29BrO5/c1-2-30-26(29)24(25(28)18-11-7-4-8-12-18)20(13-17-9-5-3-6-10-17)19-14-22-23(15-21(19)27)32-16-31-22/h4,7-8,11-12,14-15,17,20,24H,2-3,5-6,9-10,13,16H2,1H3 |
| InChIKey | FXPNYJPEOHPXEF-UHFFFAOYSA-N |
| Mol Weight | 501.42 g/mol |
| Molecular Formula | C26H29BrO5 |
| Exact Mass | 500.119837 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | K6wx8QuuN9T |
|---|---|
| Name | ethyl 2-benzoyl-3-(6-bromo-1,3-benzodioxol-5-yl)-4-cyclohexyl-butanoate |
| Appearance | Pale yellow oily liquid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C26H29BrO5 |
| InChI | InChI=1S/C26H29BrO5/c1-2-30-26(29)24(25(28)18-11-7-4-8-12-18)20(13-17-9-5-3-6-10-17)19-14-22-23(15-21(19)27)32-16-31-22/h4,7-8,11-12,14-15,17,20,24H,2-3,5-6,9-10,13,16H2,1H3 |
| InChIKey | FXPNYJPEOHPXEF-UHFFFAOYSA-N |
| Instrument Name | GCMS |
| Ionization Type | EI |
| Molecular Weight | 501.417 g/mol |
| Reported Formula | C26H30BrO5 |
| SMILES | c1(C(C(C(OCC)=O)C(=O)c2ccccc2)CC2CCCCC2)cc2c(cc1Br)OCO2 |
| SPLASH | splash10-0aba-0970800000-9befad5030931988ab87 |
| Sample Comments | dr = 1.2:1 |
| Source of Spectrum | CN108640839A |
| Wiley ID | 1872448 |