| SpectraBase Compound ID | 6AJ9ysVhSKc |
|---|---|
| InChI | InChI=1S/C18H23NO5/c1-3-23-18(22)16-14-9-6-12(19(14)2)10-15(16)24-17(21)11-4-7-13(20)8-5-11/h4-5,7-8,12,14-16,20H,3,6,9-10H2,1-2H3/t12-,14+,15-,16+/m0/s1 |
| InChIKey | RWMXDDRCTBAASI-DRPJVOAASA-N |
| Mol Weight | 333.38 g/mol |
| Molecular Formula | C18H23NO5 |
| Exact Mass | 333.157623 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | DkDjidoqisS |
|---|---|
| Name | Cocaethylene-M (OH) |
| Classification | Drug metabolite |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass | 333.157622840 u |
| Formula | C18H23NO5 |
| InChI | InChI=1S/C18H23NO5/c1-3-23-18(22)16-14-9-6-12(19(14)2)10-15(16)24-17(21)11-4-7-13(20)8-5-11/h4-5,7-8,12,14-16,20H,3,6,9-10H2,1-2H3/t12-,14+,15-,16+/m0/s1 |
| InChIKey | RWMXDDRCTBAASI-DRPJVOAASA-N |
| Ionization Type | Electron Ionization (EI) |
| Molecular Weight | 333.384 g/mol |
| Nominal Mass | 333 u |
| Quality | 921 |
| Retention Index | 2612 |
| SMILES | OC1=CC=C(C(O[C@@]2([C@@]([C@@]3(N([C@](C2)(CC3)[H])C)[H])(C(OCC)=O)[H])[H])=O)C=C1 |
| SPLASH | splash10-001j-9510000000-f81b98dd6e4566b9c2ee |
| Sample Comments | Structure uncertain |
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Synonyms | ethyl 3-((4-hydroxybenzoyl)oxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate |
| Technique | GC/MS |
| Wiley ID | DD2024_006249 |