PubChemLite - 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]+	320.10481	171.6
[M+Na]+	342.08675	180.6
[M-H]-	318.09025	174.0
[M+NH4]+	337.13135	191.3
[M+K]+	358.06069	175.0
[M+H-H2O]+	302.09479	165.1
[M+HCOO]-	364.09573	175.8
[M+CH3COO]-	378.11138	181.5
[M+Na-2H]-	340.07220	175.1
[M]+	319.09698	172.9
[M]-	319.09808	172.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

320.10481

171.6

[M+Na]+

342.08675

180.6

[M-H]-

318.09025

174.0

[M+NH4]+

337.13135

191.3

[M+K]+

358.06069

175.0

[M+H-H2O]+

302.09479

165.1

[M+HCOO]-

364.09573

175.8

[M+CH3COO]-

378.11138

181.5

[M+Na-2H]-

340.07220

175.1

[M]+

319.09698

172.9

[M]-

319.09808

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