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

compound 2d structure
5
Annotation Hits

391
References

2944
Patents

317.16272 Da
Monoisotopic Mass

2.7
XlogP (predicted)

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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe