PubChemLite - Beta-chlorocodide (C18H20ClNO2)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4C=C[C@@H]([C@H]2[C@H]1CC5=C3C(=C(C=C5)OC)O4)Cl

InChI

InChI=1S/C18H20ClNO2/c1-20-8-7-18-14-6-4-11(19)16(18)12(20)9-10-3-5-13(21-2)17(22-14)15(10)18/h3-6,11-12,14,16H,7-9H2,1-2H3/t11-,12+,14-,16-,18+/m0/s1

InChIKey

TWJFPPYIPLBFGG-DVPPIDHESA-N

Compound name

(4R,4aR,5S,7aS,12bS)-5-chloro-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-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]+	318.12554	172.9
[M+Na]+	340.10748	181.5
[M-H]-	316.11098	177.3
[M+NH4]+	335.15208	193.7
[M+K]+	356.08142	176.4
[M+H-H2O]+	300.11552	164.9
[M+HCOO]-	362.11646	179.6
[M+CH3COO]-	376.13211	183.3
[M+Na-2H]-	338.09293	176.6
[M]+	317.11771	175.7
[M]-	317.11881	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

318.12554

172.9

[M+Na]+

340.10748

181.5

[M-H]-

316.11098

177.3

[M+NH4]+

335.15208

193.7

[M+K]+

356.08142

176.4

[M+H-H2O]+

300.11552

164.9

[M+HCOO]-

362.11646

179.6

[M+CH3COO]-

376.13211

183.3

[M+Na-2H]-

338.09293

176.6

[M]+

317.11771

175.7

[M]-

317.11881

175.7

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

Beta-chlorocodide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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