| SpectraBase Compound ID | 8Jdw3XDwZm4 |
|---|---|
| InChI | InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-27,30H,7,10-18H2,1-6H3/b9-8+/t20-,21?,22?,23-,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | CSVWWLUMXNHWSU-BPPXROBHSA-N |
| Mol Weight | 414.7 g/mol |
| Molecular Formula | C29H50O |
| Exact Mass | 414.386166 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | H8X4RcdoNd2 |
|---|---|
| Name | Stigmast-22-en-3-ol, (3.alpha.,5.alpha.,22E,24.xi.)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 414.386166229 u |
| Formula | C29H50O |
| InChI | InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-27,30H,7,10-18H2,1-6H3/b9-8+/t20-,21?,22?,23-,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | CSVWWLUMXNHWSU-BPPXROBHSA-N |
| Molecular Weight | 414.718 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CCC4[C@@]([C@]3(CC2)[H])(CC[C@@](O)(C4)[H])C)[H])(CC[C@@]1([C@@](\C=C\C(C(C)C)CC)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.867274 |