| SpectraBase Compound ID | HRnkOQDW57Z |
|---|---|
| InChI | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-22,24,26,29H,9-17H2,1-6H3/b8-7+/t19-,20+,21?,22?,24+,26-,27-,28+/m0/s1 |
| InChIKey | ODJPLGNAFXMITB-SFHGEHJPSA-N |
| Mol Weight | 398.7 g/mol |
| Molecular Formula | C28H46O |
| Exact Mass | 398.354866 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4gpjKyAglzR |
|---|---|
| Name | 8(14),22-Ergostadienol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 398.354866100 u |
| Formula | C28H46O |
| InChI | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-22,24,26,29H,9-17H2,1-6H3/b8-7+/t19-,20+,21?,22?,24+,26-,27-,28+/m0/s1 |
| InChIKey | ODJPLGNAFXMITB-SFHGEHJPSA-N |
| Molecular Weight | 398.675 g/mol |
| SMILES | C1(CC[C@]2(C(C1)CCC=1[C@@]2(CC[C@]2(C1CC[C@@]2([C@@](\C=C\[C@@](C(C)C)(C)[H])(C)[H])[H])C)[H])C)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.821166 |