PubChemLite - S-hydroxy topiramate (C12H21NO9S)

Structural Information

Molecular Formula

SMILES

C[C@]1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)CO

InChI

InChI=1S/C12H21NO9S/c1-10(2)21-9-8-7(19-11(3,5-14)20-8)4-17-12(9,22-10)6-18-23(13,15)16/h7-9,14H,4-6H2,1-3H3,(H2,13,15,16)/t7-,8-,9+,11-,12+/m1/s1

InChIKey

RWNDWLAEFHRSEG-VZSYODPGSA-N

Compound name

[(1R,2S,6S,9R,11R)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate

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]+	356.10098	165.3
[M+Na]+	378.08292	172.9
[M-H]-	354.08642	171.1
[M+NH4]+	373.12752	181.9
[M+K]+	394.05686	177.8
[M+H-H2O]+	338.09096	166.9
[M+HCOO]-	400.09190	172.7
[M+CH3COO]-	414.10755	207.5
[M+Na-2H]-	376.06837	176.4
[M]+	355.09315	174.5
[M]-	355.09425	174.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.10098

165.3

[M+Na]+

378.08292

172.9

[M-H]-

354.08642

171.1

[M+NH4]+

373.12752

181.9

[M+K]+

394.05686

177.8

[M+H-H2O]+

338.09096

166.9

[M+HCOO]-

400.09190

172.7

[M+CH3COO]-

414.10755

207.5

[M+Na-2H]-

376.06837

176.4

[M]+

355.09315

174.5

[M]-

355.09425

174.5

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

S-hydroxy topiramate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe