| SpectraBase Compound ID | LVbQBP0yB1D |
|---|---|
| InChI | InChI=1S/C29H46O/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/h7-9,11,19-20,22-23,25-27,30H,10,12-18H2,1-6H3/b9-8+,21-7+/t20-,22+,23+,25?,26?,27?,28+,29-/m1/s1 |
| InChIKey | NVIFTYDKFNGPHT-NLZBEDCPSA-N |
| Mol Weight | 410.7 g/mol |
| Molecular Formula | C29H46O |
| Exact Mass | 410.354866 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6w7zr7hw5KD |
|---|---|
| Name | (22E,24Z)-5.alpha.-Stigmasta-7,22,24(24')-trien-3.beta.-ol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 410.354866100 u |
| Formula | C29H46O |
| InChI | InChI=1S/C29H46O/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/h7-9,11,19-20,22-23,25-27,30H,10,12-18H2,1-6H3/b9-8+,21-7+/t20-,22+,23+,25?,26?,27?,28+,29-/m1/s1 |
| InChIKey | NVIFTYDKFNGPHT-NLZBEDCPSA-N |
| Molecular Weight | 410.686 g/mol |
| SMILES | C=12C3[C@](C([C@@](\C=C\C(=C/C)C(C)C)(C)[H])CC3)(C)CCC2[C@]2(CC[C@@](C[C@@]2(CC1)[H])(O)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.853104 |