CID 169502028

Topiramate metabolite m3

Structural Information

Molecular Formula
C12H21NO10S
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.08862 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.09590 172.7
[M+Na]+ 394.07784 175.7
[M+NH4]+ 389.12244 179.7
[M+K]+ 410.05178 174.6
[M-H]- 370.08134 174.5
[M+Na-2H]- 392.06329 171.5
[M]+ 371.08807 174.1
[M]- 371.08917 174.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.