| SpectraBase Compound ID | LPcA5EvwHvy |
|---|---|
| InChI | InChI=1S/C31H47BrO3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(34-29-27(32)18-28(33)35-29)13-15-30(21,4)26(23)14-16-31(24,25)5/h9,18-20,22-26,29H,6-8,10-17H2,1-5H3/t20-,22?,23?,24-,25?,26?,29?,30+,31-/m1/s1 |
| InChIKey | YIWRXKPQMSCFGS-GBEVIWQNSA-N |
| Mol Weight | 547.6 g/mol |
| Molecular Formula | C31H47BrO3 |
| Exact Mass | 546.270858 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CNgr3kK5PH3 |
|---|---|
| Name | 4-Bromo-5-chlesteryloxyfuran-2(5H)-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 546.270858370 u |
| Formula | C31H47BrO3 |
| InChI | InChI=1S/C31H47BrO3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(34-29-27(32)18-28(33)35-29)13-15-30(21,4)26(23)14-16-31(24,25)5/h9,18-20,22-26,29H,6-8,10-17H2,1-5H3/t20-,22?,23?,24-,25?,26?,29?,30+,31-/m1/s1 |
| InChIKey | YIWRXKPQMSCFGS-GBEVIWQNSA-N |
| Molecular Weight | 547.618 g/mol |
| SMILES | [C@@]12(C(C3CC=C4[C@@](C3CC2)(CCC(OC2OC(=O)C=C2Br)C4)C)CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.816455 |