| SpectraBase Compound ID | Bqmm5WM78qi |
|---|---|
| InChI | InChI=1S/C19H24O3/c1-12(20)13-5-7-15-14(11-13)6-8-16-18(15,2)9-4-10-19(16,3)17(21)22/h5,7,11,16H,4,6,8-10H2,1-3H3,(H,21,22)/t16-,18-,19+/m1/s1 |
| InChIKey | VUSNLFYUMKLEAV-QRQLOZEOSA-N |
| Mol Weight | 300.4 g/mol |
| Molecular Formula | C19H24O3 |
| Exact Mass | 300.172545 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | B6zFtmf6Y8S |
|---|---|
| Name | Angustanoic_Acid-G |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 300.172544630 u |
| Formula | C19H24O3 |
| InChI | InChI=1S/C19H24O3/c1-12(20)13-5-7-15-14(11-13)6-8-16-18(15,2)9-4-10-19(16,3)17(21)22/h5,7,11,16H,4,6,8-10H2,1-3H3,(H,21,22)/t16-,18-,19+/m1/s1 |
| InChIKey | VUSNLFYUMKLEAV-QRQLOZEOSA-N |
| SMILES | C(=O)([C@]1(CCC[C@]2([C@]1(CCC1=C2C=CC(=C1)C(=O)C)[H])C)C)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.937435 |