| SpectraBase Compound ID | BAltG98Cjyj |
|---|---|
| InChI | InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,17H,1,5-11H2,2-4H3,(H,21,22)/t17-,19-,20+/m1/s1 |
| InChIKey | WNBPGFDYVSHZNY-RLLQIKCJSA-N |
| Mol Weight | 300.44 g/mol |
| Molecular Formula | C20H28O2 |
| Exact Mass | 300.20893 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6iDeElJfByx |
|---|---|
| Name | Angustanoic_Acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 300.208930140 u |
| Formula | C20H28O2 |
| InChI | InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,17H,1,5-11H2,2-4H3,(H,21,22)/t17-,19-,20+/m1/s1 |
| InChIKey | WNBPGFDYVSHZNY-RLLQIKCJSA-N |
| SMILES | C(=O)([C@]1(CCC[C@]2([C@]1(CCC1=C2CCC(=C1)C(C)=C)[H])C)C)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.950664 |