CID 644006
Cocaethylene
Structural Information
- Molecular Formula
- C18H23NO4
- SMILES
- CCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=CC=C3
- InChI
- InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1
- InChIKey
- NMPOSNRHZIWLLL-XUWVNRHRSA-N
- Compound name
- ethyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 318.17000 | 175.5 |
[M+Na]+ | 340.15194 | 180.2 |
[M-H]- | 316.15544 | 179.4 |
[M+NH4]+ | 335.19654 | 191.7 |
[M+K]+ | 356.12588 | 177.7 |
[M+H-H2O]+ | 300.15998 | 168.0 |
[M+HCOO]- | 362.16092 | 190.9 |
[M+CH3COO]- | 376.17657 | 207.2 |
[M+Na-2H]- | 338.13739 | 174.6 |
[M]+ | 317.16217 | 176.3 |
[M]- | 317.16327 | 176.3 |