| SpectraBase Compound ID | C1CzCbdOJ3M |
|---|---|
| InChI | InChI=1S/C20H30O4/c1-11-12-9-13(21)15-18(2)6-4-7-19(3,17(23)24)14(18)5-8-20(15,10-12)16(11)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18-,19-,20-/m1/s1 |
| InChIKey | VRVOLALMVUEAHP-HKDRVXNKSA-N |
| Mol Weight | 334.46 g/mol |
| Molecular Formula | C20H30O4 |
| Exact Mass | 334.214409 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 23xprls3VMB |
|---|---|
| Name | Adenostemmoic acid A |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 334.214409442 u |
| Formula | C20H30O4 |
| InChI | InChI=1S/C20H30O4/c1-11-12-9-13(21)15-18(2)6-4-7-19(3,17(23)24)14(18)5-8-20(15,10-12)16(11)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18-,19-,20-/m1/s1 |
| InChIKey | VRVOLALMVUEAHP-HKDRVXNKSA-N |
| Molecular Weight | 334.456 g/mol |
| SMILES | [C@@]123[C@]([C@@]4(CCC[C@]([C@]4(CC3)[H])(C(=O)O)C)C)([C@@](O)(C[C@](C2)(C([C@@]1(O)[H])=C)[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.818765 |