| SpectraBase Compound ID | 5P2CbR62ktE |
|---|---|
| InChI | InChI=1S/C17H20O5/c1-8-5-14-11(9(2)16(20)22-14)7-17(4)12(8)6-13(19)15(17)21-10(3)18/h6,8,11,14-15H,2,5,7H2,1,3-4H3/t8-,11+,14+,15-,17-/m0/s1 |
| InChIKey | PCQFHURMWQIWJZ-HMITWIGUSA-N |
| Mol Weight | 304.34 g/mol |
| Molecular Formula | C17H20O5 |
| Exact Mass | 304.131074 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8a5twdBnxF8 |
|---|---|
| Name | 1-Dehydroperuvinine, acetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 304.131073739 u |
| Formula | C17H20O5 |
| InChI | InChI=1S/C17H20O5/c1-8-5-14-11(9(2)16(20)22-14)7-17(4)12(8)6-13(19)15(17)21-10(3)18/h6,8,11,14-15H,2,5,7H2,1,3-4H3/t8-,11+,14+,15-,17-/m0/s1 |
| InChIKey | PCQFHURMWQIWJZ-HMITWIGUSA-N |
| Molecular Weight | 304.342 g/mol |
| SMILES | [C@]12(C(=CC([C@@]2(OC(=O)C)[H])=O)[C@@](C)(C[C@@]2([C@](C1)(C(C(O2)=O)=C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.869225 |