PubChemLite - Morphine-3-sulfate (C17H19NO6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H19NO6S/c1-18-7-6-17-10-3-4-12(19)16(17)23-15-13(24-25(20,21)22)5-2-9(14(15)17)8-11(10)18/h2-5,10-12,16,19H,6-8H2,1H3,(H,20,21,22)/t10-,11+,12-,16-,17-/m0/s1

InChIKey

UEMQCYWLMNLODZ-KOFBORESSA-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] hydrogen sulfate

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]+	366.10060	177.8
[M+Na]+	388.08254	187.5
[M+NH4]+	383.12714	186.7
[M+K]+	404.05648	181.6
[M-H]-	364.08604	178.2
[M+Na-2H]-	386.06799	177.8
[M]+	365.09277	179.8
[M]-	365.09387	179.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.10060

177.8

[M+Na]+

388.08254

187.5

[M+NH4]+

383.12714

186.7

[M+K]+

404.05648

181.6

[M-H]-

364.08604

178.2

[M+Na-2H]-

386.06799

177.8

[M]+

365.09277

179.8

[M]-

365.09387

179.8

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

Morphine-3-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe