CID 29977351

2,3-desisopropylidene topiramate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

299.06747 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.07475 155.4
[M+Na]+ 322.05669 162.5
[M-H]- 298.06019 158.2
[M+NH4]+ 317.10129 171.8
[M+K]+ 338.03063 164.8
[M+H-H2O]+ 282.06473 153.9
[M+HCOO]- 344.06567 164.7
[M+CH3COO]- 358.08132 194.3
[M+Na-2H]- 320.04214 163.9
[M]+ 299.06692 160.1
[M]- 299.06802 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