| SpectraBase Compound ID | CSk76JgrZRY |
|---|---|
| InChI | InChI=1S/C15H25NO4/c1-4-5-6-13(17)20-12-9-10-7-8-11(16(10)2)14(12)15(18)19-3/h10-12,14H,4-9H2,1-3H3/t10-,11+,12-,14+/m0/s1 |
| InChIKey | WVONAIRWOGKRES-KZVDOYCCSA-N |
| Mol Weight | 283.37 g/mol |
| Molecular Formula | C15H25NO4 |
| Exact Mass | 283.178358 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CwydDJhlWv8 |
|---|---|
| Name | Valeroylecgonine methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 283.178358285 u |
| Formula | C15H25NO4 |
| InChI | InChI=1S/C15H25NO4/c1-4-5-6-13(17)20-12-9-10-7-8-11(16(10)2)14(12)15(18)19-3/h10-12,14H,4-9H2,1-3H3/t10-,11+,12-,14+/m0/s1 |
| InChIKey | WVONAIRWOGKRES-KZVDOYCCSA-N |
| SMILES | [C@]12(N([C@](C[C@@]([C@@]2(C(OC)=O)[H])(OC(=O)CCCC)[H])(CC1)[H])C)[H] |