| SpectraBase Compound ID | EVUwHcWkEO1 |
|---|---|
| InChI | InChI=1S/C20H33BrO/c1-7-19(5,22)12-10-15-14(2)8-9-16-18(3,4)17(21)11-13-20(15,16)6/h7,15-17,22H,1-2,8-13H2,3-6H3/t15-,16-,17-,19?,20+/m1/s1 |
| InChIKey | OOTTXHPHVJPZLE-PAWUTWRLSA-N |
| Mol Weight | 369.4 g/mol |
| Molecular Formula | C20H33BrO |
| Exact Mass | 368.171479 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5not4LL4FrG |
|---|---|
| Name | Isopinnatol-B |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 368.171478682 u |
| Formula | C20H33BrO |
| InChI | InChI=1S/C20H33BrO/c1-7-19(5,22)12-10-15-14(2)8-9-16-18(3,4)17(21)11-13-20(15,16)6/h7,15-17,22H,1-2,8-13H2,3-6H3/t15-,16-,17-,19?,20+/m1/s1 |
| InChIKey | OOTTXHPHVJPZLE-PAWUTWRLSA-N |
| Molecular Weight | 369.387 g/mol |
| SMILES | [C@]1(Br)(CC[C@@]2([C@@](C1(C)C)(CCC([C@]2(CCC(O)(C)C=C)[H])=C)[H])C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.89403 |