PubChemLite - Chlorodihydrocodide (C18H22ClNO2)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)Cl

InChI

InChI=1S/C18H22ClNO2/c1-20-8-7-18-11-4-5-12(19)17(18)22-16-14(21-2)6-3-10(15(16)18)9-13(11)20/h3,6,11-13,17H,4-5,7-9H2,1-2H3/t11-,12-,13+,17-,18-/m0/s1

InChIKey

LBXQDFZPYYNEHR-AFSSITGASA-N

Compound name

(4R,4aR,7S,7aR,12bS)-7-chloro-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

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]+	320.14118	174.1
[M+Na]+	342.12312	181.6
[M-H]-	318.12662	178.0
[M+NH4]+	337.16772	194.7
[M+K]+	358.09706	176.6
[M+H-H2O]+	302.13116	166.1
[M+HCOO]-	364.13210	179.3
[M+CH3COO]-	378.14775	183.9
[M+Na-2H]-	340.10857	176.8
[M]+	319.13335	175.4
[M]-	319.13445	175.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

320.14118

174.1

[M+Na]+

342.12312

181.6

[M-H]-

318.12662

178.0

[M+NH4]+

337.16772

194.7

[M+K]+

358.09706

176.6

[M+H-H2O]+

302.13116

166.1

[M+HCOO]-

364.13210

179.3

[M+CH3COO]-

378.14775

183.9

[M+Na-2H]-

340.10857

176.8

[M]+

319.13335

175.4

[M]-

319.13445

175.4

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

Chlorodihydrocodide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe