CID 136036674

Chembl260164

Structural Information

Molecular Formula
C18H22N4O6S2
SMILES
CC(C)CCN1C=CC(=C(C1=O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)O
InChI
InChI=1S/C18H22N4O6S2/c1-11(2)6-8-22-9-7-14(23)16(18(22)24)17-19-13-5-4-12(20-29(3,25)26)10-15(13)30(27,28)21-17/h4-5,7,9-11,20,23H,6,8H2,1-3H3,(H,19,21)
InChIKey
HRDHJAFXFAPHPG-UHFFFAOYSA-N
Compound name
N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxopyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

454.09808 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.10536 198.6
[M+Na]+ 477.08730 206.9
[M-H]- 453.09080 199.1
[M+NH4]+ 472.13190 205.1
[M+K]+ 493.06124 200.0
[M+H-H2O]+ 437.09534 191.5
[M+HCOO]- 499.09628 202.7
[M+CH3COO]- 513.11193 226.4
[M+Na-2H]- 475.07275 202.8
[M]+ 454.09753 203.2
[M]- 454.09863 203.2
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.