| SpectraBase Compound ID | DwYkq2BGUEc |
|---|---|
| InChI | InChI=1S/C29H49Br/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h16,19-25H,8-15,17-18H2,1-7H3/t20-,21+,22-,23+,24+,25+,28-,29-/m1/s1 |
| InChIKey | YVBDBRSIXDRCLY-YLFAAKNDSA-N |
| Mol Weight | 477.6 g/mol |
| Molecular Formula | C29H49Br |
| Exact Mass | 476.301765 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | IkXBaAwiK9I |
|---|---|
| Name | Cholest-2-ene, 3-bromo-4,4-dimethyl-, (5.alpha.)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 476.301764578 u |
| Formula | C29H49Br |
| InChI | InChI=1S/C29H49Br/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h16,19-25H,8-15,17-18H2,1-7H3/t20-,21+,22-,23+,24+,25+,28-,29-/m1/s1 |
| InChIKey | YVBDBRSIXDRCLY-YLFAAKNDSA-N |
| Molecular Weight | 477.615 g/mol |
| SMILES | [C@@]12([C@](C(C)(C)C(=CC2)Br)(CC[C@]2([C@@]3(CC[C@@]([C@]3(CC[C@]12[H])C)([C@@](CCCC(C)C)(C)[H])[H])[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.949596 |