Chlorocodeine (C17H18ClNO3)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C(C=C(C(=C52)O[C@H]3[C@H](C=C4)O)O)Cl

InChI

InChI=1S/C17H18ClNO3/c1-19-5-4-17-9-2-3-12(20)16(17)22-15-13(21)7-10(18)8(14(15)17)6-11(9)19/h2-3,7,9,11-12,16,20-21H,4-6H2,1H3/t9-,11+,12-,16-,17-/m0/s1

InChIKey

YMUDSVAZEVOKAP-GLWLLPOHSA-N

Compound name

(4R,4aR,7S,7aR,12bS)-11-chloro-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

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]+	320.104806	171.6
[M+Na]+	342.086748	180.6
[M-H]-	318.090254	174.0
[M+NH4]+	337.131353	191.3
[M+K]+	358.060688	175.0
[M+H-H2O]+	302.094790	165.1
[M+HCOO]-	364.095731	175.8
[M+CH3COO]-	378.111381	181.5
[M+Na-2H]-	340.072196	175.1
[M]+	319.09698142	172.9
[M]-	319.09807858	172.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

320.104806

171.6

[M+Na]+

342.086748

180.6

[M-H]-

318.090254

174.0

[M+NH4]+

337.131353

191.3

[M+K]+

358.060688

175.0

[M+H-H2O]+

302.094790

165.1

[M+HCOO]-

364.095731

175.8

[M+CH3COO]-

378.111381

181.5

[M+Na-2H]-

340.072196

175.1

[M]+

319.09698142

172.9

[M]-

319.09807858

172.9

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

Chlorocodeine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe