| SpectraBase Compound ID | IwGhdZQjvQG |
|---|---|
| InChI | InChI=1S/C28H44O3/c1-17(7-8-18(2)26(3,4)31)21-9-10-22-25-23(12-14-28(21,22)6)27(5)13-11-20(29)15-19(27)16-24(25)30/h16-17,20-23,25,29,31H,2,7-15H2,1,3-6H3/t17-,20+,21-,22+,23+,25+,27+,28-/m1/s1 |
| InChIKey | XYUCSHDLMDWJNB-AMFPVOGUSA-N |
| Mol Weight | 428.7 g/mol |
| Molecular Formula | C28H44O3 |
| Exact Mass | 428.329045 g/mol |
Vapor Phase (Gas) Infrared Spectrum
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | HDy39DtYuQo |
|---|---|
| Name | 3-beta,25-Dihydroxyergosta-5,24(28)-dien-7-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 428.329045274 u |
| Formula | C28H44O3 |
| InChI | InChI=1S/C28H44O3/c1-17(7-8-18(2)26(3,4)31)21-9-10-22-25-23(12-14-28(21,22)6)27(5)13-11-20(29)15-19(27)16-24(25)30/h16-17,20-23,25,29,31H,2,7-15H2,1,3-6H3/t17-,20+,21-,22+,23+,25+,27+,28-/m1/s1 |
| InChIKey | XYUCSHDLMDWJNB-AMFPVOGUSA-N |
| Molecular Weight | 428.657 g/mol |
| SMILES | C1(=O)[C@]2([C@]3([C@@]([C@](CC3)([C@@](CCC(C(O)(C)C)=C)(C)[H])[H])(CC[C@@]2([C@@]2(C(C[C@](CC2)(O)[H])=C1)C)[H])C)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.810266 |