| SpectraBase Compound ID | KQGs5j3ip27 |
|---|---|
| InChI | InChI=1S/C24H34O5/c1-15(2)10-13-22(28-18(5)25)21-14-27-24(29-19(6)26)23-17(4)9-7-8-16(3)11-12-20(21)23/h8,10,14,20,22-24H,4,7,9,11-13H2,1-3,5-6H3/b16-8-/t20-,22?,23+,24-/m1/s1 |
| InChIKey | TVJNNVZCBNICJU-MIULHKJASA-N |
| Mol Weight | 402.5 g/mol |
| Molecular Formula | C24H34O5 |
| Exact Mass | 402.240624 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Ik6XnQLiZWq |
|---|---|
| Name | 9-Deacetoxy-14,15-deepoxyxeniculin |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 402.240624190 u |
| Formula | C24H34O5 |
| InChI | InChI=1S/C24H34O5/c1-15(2)10-13-22(28-18(5)25)21-14-27-24(29-19(6)26)23-17(4)9-7-8-16(3)11-12-20(21)23/h8,10,14,20,22-24H,4,7,9,11-13H2,1-3,5-6H3/b16-8-/t20-,22?,23+,24-/m1/s1 |
| InChIKey | TVJNNVZCBNICJU-MIULHKJASA-N |
| Molecular Weight | 402.531 g/mol |
| SMILES | [C@@]1(OC(=O)C)(OC=C([C@]2(CC\C(C)=C/CCC(=C)[C@]12[H])[H])C(OC(=O)C)CC=C(C)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.900793 |