| SpectraBase Compound ID | 7Pae8Pb9dIC |
|---|---|
| InChI | InChI=1S/C25H36O3/c1-17-7-5-8-22-24(3,12-6-13-25(17,22)4)14-11-19-9-10-21(27-16-19)20-15-23(26)28-18(20)2/h9,15,18,21-22H,1,5-8,10-14,16H2,2-4H3/t18?,21?,22-,24-,25+/m0/s1 |
| InChIKey | LUMAEGRQNIBVGF-KKJNAEDPSA-N |
| Mol Weight | 384.6 g/mol |
| Molecular Formula | C25H36O3 |
| Exact Mass | 384.266445 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | JJVMkgb6tn5 |
|---|---|
| Name | 25-Deoxycacospongionolide B |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 384.266445016 u |
| Formula | C25H36O3 |
| InChI | InChI=1S/C25H36O3/c1-17-7-5-8-22-24(3,12-6-13-25(17,22)4)14-11-19-9-10-21(27-16-19)20-15-23(26)28-18(20)2/h9,15,18,21-22H,1,5-8,10-14,16H2,2-4H3/t18?,21?,22-,24-,25+/m0/s1 |
| InChIKey | LUMAEGRQNIBVGF-KKJNAEDPSA-N |
| Molecular Weight | 384.560 g/mol |
| SMILES | C1(=CC(=O)OC1C)C1OCC(=CC1)CC[C@]1([C@]2([C@](C(=C)CCC2)(C)CCC1)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.889617 |