PubChemLite - Cocaine (C17H21NO4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Cocaine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe