| SpectraBase Compound ID | LIYUUGgPWVu |
|---|---|
| InChI | InChI=1S/C28H50O/c1-19(2)9-8-10-20(3)23-13-14-24-22-12-11-21-17-29-26(4,5)18-28(21,7)25(22)15-16-27(23,24)6/h19-25H,8-18H2,1-7H3/t20-,21+,22+,23-,24+,25+,27-,28+/m1/s1 |
| InChIKey | HBSMQUXQKGQNCP-PXYXKYBDSA-N |
| Mol Weight | 402.7 g/mol |
| Molecular Formula | C28H50O |
| Exact Mass | 402.386166 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Ioumez3U12 |
|---|---|
| Name | 2,2-Dimethyl-3-oxa-5.alpha.-cholestane |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 402.386166229 u |
| Formula | C28H50O |
| InChI | InChI=1S/C28H50O/c1-19(2)9-8-10-20(3)23-13-14-24-22-12-11-21-17-29-26(4,5)18-28(21,7)25(22)15-16-27(23,24)6/h19-25H,8-18H2,1-7H3/t20-,21+,22+,23-,24+,25+,27-,28+/m1/s1 |
| InChIKey | HBSMQUXQKGQNCP-PXYXKYBDSA-N |
| Molecular Weight | 402.707 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@]3(CC2)[H])(CC(C)(C)OC4)C)[H])[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.949078 |