CID 83829

Cocaine methiodide

Structural Information

Molecular Formula
C18H24NO4
SMILES
C[N+]1([C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC)C
InChI
InChI=1S/C18H24NO4/c1-19(2)13-9-10-14(19)16(18(21)22-3)15(11-13)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,9-11H2,1-3H3/q+1/t13-,14+,15-,16+/m0/s1
InChIKey
NRJDVMYLISHSNW-XUWVNRHRSA-N
Compound name
methyl (1R,2R,3S,5S)-3-benzoyloxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

20
References

60
Patents

318.17053 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.17781 175.8
[M+Na]+ 341.15975 181.2
[M-H]- 317.16325 180.2
[M+NH4]+ 336.20435 193.9
[M+K]+ 357.13369 173.0
[M+H-H2O]+ 301.16779 171.6
[M+HCOO]- 363.16873 190.6
[M+CH3COO]- 377.18438 199.4
[M+Na-2H]- 339.14520 178.5
[M]+ 318.16998 175.0
[M]- 318.17108 175.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.