PubChemLite - Morphine sulfate sulfate (C17H19NO9S2)

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)OS(=O)(=O)O

InChI

InChI=1S/C17H19NO9S2/c1-18-7-6-17-10-3-5-13(27-29(22,23)24)16(17)25-15-12(26-28(19,20)21)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16H,6-8H2,1H3,(H,19,20,21)(H,22,23,24)/t10-,11+,13-,16-,17-/m0/s1

InChIKey

AUFCIZAOKKPTPQ-KBQPJGBKSA-N

Compound name

[(4R,4aR,7S,7aR,12bS)-3-methyl-7-sulfooxy-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]+	446.05738	191.8
[M+Na]+	468.03932	197.1
[M-H]-	444.04282	191.9
[M+NH4]+	463.08392	204.6
[M+K]+	484.01326	196.8
[M+H-H2O]+	428.04736	188.6
[M+HCOO]-	490.04830	189.8
[M+CH3COO]-	504.06395	222.1
[M+Na-2H]-	466.02477	202.7
[M]+	445.04955	200.4
[M]-	445.05065	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.05738

191.8

[M+Na]+

468.03932

197.1

[M-H]-

444.04282

191.9

[M+NH4]+

463.08392

204.6

[M+K]+

484.01326

196.8

[M+H-H2O]+

428.04736

188.6

[M+HCOO]-

490.04830

189.8

[M+CH3COO]-

504.06395

222.1

[M+Na-2H]-

466.02477

202.7

[M]+

445.04955

200.4

[M]-

445.05065

200.4

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

Morphine sulfate sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe