| SpectraBase Compound ID | 6PXj0kyiRdB |
|---|---|
| InChI | InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)26-25(30)16-24-22-10-9-20-15-21(29)11-13-27(20,5)23(22)12-14-28(24,26)6/h9,17,19,21-24,26,29H,3,7-8,10-16H2,1-2,4-6H3/t19-,21+,22-,23+,24+,26+,27+,28+/m1/s1 |
| InChIKey | KJJMHRHVXJHQBU-BWPITKIYSA-N |
| Mol Weight | 412.7 g/mol |
| Molecular Formula | C28H44O2 |
| Exact Mass | 412.334131 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KIkkXetwnrM |
|---|---|
| Name | 3-beta-Hydroxyergosta-5,24(28)-dien-16-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 412.334130655 u |
| Formula | C28H44O2 |
| InChI | InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)26-25(30)16-24-22-10-9-20-15-21(29)11-13-27(20,5)23(22)12-14-28(24,26)6/h9,17,19,21-24,26,29H,3,7-8,10-16H2,1-2,4-6H3/t19-,21+,22-,23+,24+,26+,27+,28+/m1/s1 |
| InChIKey | KJJMHRHVXJHQBU-BWPITKIYSA-N |
| Molecular Weight | 412.658 g/mol |
| SMILES | [C@@]1(O)(CC[C@]2(C(C1)=CC[C@@]1([C@@]2(CC[C@@]2(C)[C@]1(CC(=O)[C@@]2([C@](C)(CCC(C(C)C)=C)[H])[H])[H])[H])[H])C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.881198 |