Topiramate metabolite m3 (C12H21NO10S)

Structural Information

Molecular Formula

SMILES

CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)CO)COS(=O)(=O)N)CO

InChI

InChI=1S/C12H21NO10S/c1-10(4-14)20-7-3-18-12(6-19-24(13,16)17)9(8(7)21-10)22-11(2,5-15)23-12/h7-9,14-15H,3-6H2,1-2H3,(H2,13,16,17)/t7-,8-,9+,10?,11?,12+/m1/s1

InChIKey

OIWURKNYYTUWHN-GRQKDKOZSA-N

Compound name

[(1R,2S,6S,9R)-4,11-bis(hydroxymethyl)-4,11-dimethyl-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]+	372.095896	167.7
[M+Na]+	394.077838	174.5
[M-H]-	370.081344	172.0
[M+NH4]+	389.122443	182.8
[M+K]+	410.051778	179.3
[M+H-H2O]+	354.085880	169.5
[M+HCOO]-	416.086821	173.7
[M+CH3COO]-	430.102471	208.1
[M+Na-2H]-	392.063286	179.2
[M]+	371.08807142	176.7
[M]-	371.08916858	176.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.095896

167.7

[M+Na]+

394.077838

174.5

[M-H]-

370.081344

172.0

[M+NH4]+

389.122443

182.8

[M+K]+

410.051778

179.3

[M+H-H2O]+

354.085880

169.5

[M+HCOO]-

416.086821

173.7

[M+CH3COO]-

430.102471

208.1

[M+Na-2H]-

392.063286

179.2

[M]+

371.08807142

176.7

[M]-

371.08916858

176.7

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

Topiramate metabolite m3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe