CID 169501800

Topiramate metabolite m1

Structural Information

Molecular Formula

C₁₂H₂₁NO₈S

SMILES

CC1(O[C@@H]2COC3(C([C@@H]2O1)OC(CO3)(C)O)CS(=O)(=O)N)C

InChI

InChI=1S/C12H21NO8S/c1-10(2)19-7-4-17-12(6-22(13,15)16)9(8(7)20-10)21-11(3,14)5-18-12/h7-9,14H,4-6H2,1-3H3,(H2,13,15,16)/t7-,8-,9?,11?,12?/m1/s1

InChIKey

BGJDNYSMYXFZLG-WQKZGIJMSA-N

Compound name

[(2R,6R)-12-hydroxy-4,4,12-trimethyl-3,5,8,10,13-pentaoxatricyclo[7.4.0.02,6]tridecan-9-yl]methanesulfonamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 339.0988 Da
Monoisotopic Mass: -1.9
XlogP (predicted)

Profile

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]+	340.106076	164.1
[M+Na]+	362.088018	171.3
[M-H]-	338.091524	169.6
[M+NH4]+	357.132623	179.7
[M+K]+	378.061958	176.0
[M+H-H2O]+	322.096060	163.3
[M+HCOO]-	384.097001	169.2
[M+CH3COO]-	398.112651	205.7
[M+Na-2H]-	360.073466	175.6
[M]+	339.09825142	169.7
[M]-	339.09934858	169.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.