PubChemLite - Morphine methylsulfonate (C18H21NO5S)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OS(=O)(=O)C)O[C@H]3[C@H](C=C4)O

InChI

InChI=1S/C18H21NO5S/c1-19-8-7-18-11-4-5-13(20)17(18)23-16-14(24-25(2,21)22)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1

InChIKey

ILBGUXQOPBTXLD-DNJOTXNNSA-N

Compound name

[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methanesulfonate

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]+	364.12132	179.9
[M+Na]+	386.10326	187.1
[M-H]-	362.10676	182.8
[M+NH4]+	381.14786	197.5
[M+K]+	402.07720	184.8
[M+H-H2O]+	346.11130	174.0
[M+HCOO]-	408.11224	184.3
[M+CH3COO]-	422.12789	189.2
[M+Na-2H]-	384.08871	185.5
[M]+	363.11349	184.8
[M]-	363.11459	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.12132

179.9

[M+Na]+

386.10326

187.1

[M-H]-

362.10676

182.8

[M+NH4]+

381.14786

197.5

[M+K]+

402.07720

184.8

[M+H-H2O]+

346.11130

174.0

[M+HCOO]-

408.11224

184.3

[M+CH3COO]-

422.12789

189.2

[M+Na-2H]-

384.08871

185.5

[M]+

363.11349

184.8

[M]-

363.11459

184.8

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

Morphine methylsulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe