CID 10626041

4,5-desisopropylidene topiramate

Structural Information

Molecular Formula
C9H17NO8S
SMILES
CC1(O[C@H]2[C@@H]([C@@H](CO[C@]2(O1)COS(=O)(=O)N)O)O)C
InChI
InChI=1S/C9H17NO8S/c1-8(2)17-7-6(12)5(11)3-15-9(7,18-8)4-16-19(10,13)14/h5-7,11-12H,3-4H2,1-2H3,(H2,10,13,14)/t5-,6-,7+,9+/m1/s1
InChIKey
CKFVNUZYZFRVCR-JAKMQLQISA-N
Compound name
[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

22
Patents

299.06747 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.074746 155.4
[M+Na]+ 322.056688 162.5
[M-H]- 298.060194 158.2
[M+NH4]+ 317.101293 171.8
[M+K]+ 338.030628 164.8
[M+H-H2O]+ 282.064730 153.9
[M+HCOO]- 344.065671 164.7
[M+CH3COO]- 358.081321 194.3
[M+Na-2H]- 320.042136 163.9
[M]+ 299.06692142 160.1
[M]- 299.06801858 160.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe