| SpectraBase Compound ID | 7F4oEhhH6uO |
|---|---|
| InChI | InChI=1S/C23H32O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-19(5)21(15-24)23(26)14-22(20)25/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+ |
| InChIKey | OYFBMJVJPUPJQG-VZRGJMDUSA-N |
| Mol Weight | 356.5 g/mol |
| Molecular Formula | C23H32O3 |
| Exact Mass | 356.235145 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Dl4t6tyx1TA |
|---|---|
| Name | 1-Formylneogrifolin |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 356.235144887 u |
| Formula | C23H32O3 |
| InChI | InChI=1S/C23H32O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-19(5)21(15-24)23(26)14-22(20)25/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+ |
| InChIKey | OYFBMJVJPUPJQG-VZRGJMDUSA-N |
| Molecular Weight | 356.506 g/mol |
| SMILES | C1(O)=C(C=O)C(=C(C(=C1)O)C\C=C\(CC\C=C\(CCC=C(C)C)C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.987023 |