PubChemLite - Galantamine metabolite m23 (C16H19NO6S)

Structural Information

Molecular Formula

SMILES

CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OS(=O)(=O)O)O

InChI

InChI=1S/C16H19NO6S/c1-17-7-6-16-5-4-11(18)8-13(16)22-15-12(23-24(19,20)21)3-2-10(9-17)14(15)16/h2-5,11,13,18H,6-9H2,1H3,(H,19,20,21)/t11-,13-,16-/m0/s1

InChIKey

AVISFYJLJIUZGB-RBOXIYTFSA-N

Compound name

[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-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]+	354.10060	179.9
[M+Na]+	376.08254	186.0
[M-H]-	352.08604	183.8
[M+NH4]+	371.12714	195.1
[M+K]+	392.05648	187.3
[M+H-H2O]+	336.09058	175.6
[M+HCOO]-	398.09152	186.6
[M+CH3COO]-	412.10717	188.9
[M+Na-2H]-	374.06799	184.6
[M]+	353.09277	181.1
[M]-	353.09387	181.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.10060

179.9

[M+Na]+

376.08254

186.0

[M-H]-

352.08604

183.8

[M+NH4]+

371.12714

195.1

[M+K]+

392.05648

187.3

[M+H-H2O]+

336.09058

175.6

[M+HCOO]-

398.09152

186.6

[M+CH3COO]-

412.10717

188.9

[M+Na-2H]-

374.06799

184.6

[M]+

353.09277

181.1

[M]-

353.09387

181.1

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

Galantamine metabolite m23

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe