| SpectraBase Compound ID | K5eQYo9q3Re |
|---|---|
| InChI | InChI=1S/C29H50O/c1-7-23(20(2)3)13-11-21(4)27-10-8-9-24-14-15-25-19-26(30)17-18-29(25,6)28(24)16-12-22(27)5/h8-9,15,20-24,26-28,30H,7,10-14,16-19H2,1-6H3/b9-8+/t21-,22+,23-,24?,26+,27?,28?,29?/m1/s1 |
| InChIKey | KWSDAMSVPQVEBE-AJIGBQKGSA-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 | BV4Hk4gXuQV |
|---|---|
| Name | Cichosterol (13,14-seco-stigma-5(6),14(15)-diene-3.beta.-ol) |
| 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/c1-7-23(20(2)3)13-11-21(4)27-10-8-9-24-14-15-25-19-26(30)17-18-29(25,6)28(24)16-12-22(27)5/h8-9,15,20-24,26-28,30H,7,10-14,16-19H2,1-6H3/b9-8+/t21-,22+,23-,24?,26+,27?,28?,29?/m1/s1 |
| InChIKey | KWSDAMSVPQVEBE-AJIGBQKGSA-N |
| Molecular Weight | 414.718 g/mol |
| SMILES | C12(C(=CCC3C2CC[C@@](C([C@@](CC[C@](C(C)C)(CC)[H])(C)[H])C\C=C\3)(C)[H])C[C@](CC1)(O)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.906443 |