| SpectraBase Compound ID | 6MuE6Iaksn |
|---|---|
| InChI | InChI=1S/C30H50O/c1-19(2)10-9-11-20(3)23-13-14-24-22-12-15-26-28(5,6)27(31)18-21(4)30(26,8)25(22)16-17-29(23,24)7/h18-20,22-26H,9-17H2,1-8H3/t20-,22+,23-,24+,25+,26+,29-,30-/m1/s1 |
| InChIKey | DNYGWOPOUOQHLQ-ICGVCTMTSA-N |
| Mol Weight | 426.7 g/mol |
| Molecular Formula | C30H50O |
| Exact Mass | 426.386166 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8Cj7BfXtrVW |
|---|---|
| Name | 1,4,4-Trimethyl-5.alpha.-cholest-1-en-3-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 426.386166229 u |
| Formula | C30H50O |
| InChI | InChI=1S/C30H50O/c1-19(2)10-9-11-20(3)23-13-14-24-22-12-15-26-28(5,6)27(31)18-21(4)30(26,8)25(22)16-17-29(23,24)7/h18-20,22-26H,9-17H2,1-8H3/t20-,22+,23-,24+,25+,26+,29-,30-/m1/s1 |
| InChIKey | DNYGWOPOUOQHLQ-ICGVCTMTSA-N |
| Molecular Weight | 426.729 g/mol |
| SMILES | [C@@]12([C@](C(C)(C)C(C=C2C)=O)(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) | 0.854414 |