| SpectraBase Compound ID | CogGqh0xrvR |
|---|---|
| InChI | InChI=1S/C20H32O4/c1-12(10-17(21)22)6-8-19(4)13(2)7-9-20(5)14(3)15(18(23)24)11-16(19)20/h12-13,16H,6-11H2,1-5H3,(H,21,22)(H,23,24)/t12?,13-,16-,19+,20+/m1/s1 |
| InChIKey | BXKYVIXFZNEZFP-JZQROIDNSA-N |
| Mol Weight | 336.5 g/mol |
| Molecular Formula | C20H32O4 |
| Exact Mass | 336.23006 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | G5oW2ug7yLK |
|---|---|
| Name | Dunniana-acid-A;3,4-seco-2(4)-cleroden-3,15-dioic-acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 336.230059506 u |
| Formula | C20H32O4 |
| InChI | InChI=1S/C20H32O4/c1-12(10-17(21)22)6-8-19(4)13(2)7-9-20(5)14(3)15(18(23)24)11-16(19)20/h12-13,16H,6-11H2,1-5H3,(H,21,22)(H,23,24)/t12?,13-,16-,19+,20+/m1/s1 |
| InChIKey | BXKYVIXFZNEZFP-JZQROIDNSA-N |
| Molecular Weight | 336.472 g/mol |
| SMILES | C(=O)(CC(CC[C@]1([C@@](CC[C@]2(C(=C(C[C@]12[H])C(=O)O)C)C)(C)[H])C)C)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.894652 |