CID 446220

Cocaine

Structural Information

Molecular Formula
C17H21NO4
SMILES
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKey
ZPUCINDJVBIVPJ-LJISPDSOSA-N
Compound name
methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

37466
References

92401
Patents

303.14706 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15434 170.8
[M+Na]+ 326.13628 176.0
[M-H]- 302.13978 174.9
[M+NH4]+ 321.18088 187.6
[M+K]+ 342.11022 173.7
[M+H-H2O]+ 286.14432 163.5
[M+HCOO]- 348.14526 186.6
[M+CH3COO]- 362.16091 204.3
[M+Na-2H]- 324.12173 170.5
[M]+ 303.14651 171.3
[M]- 303.14761 171.3
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.