CID 135908001

Chembl262327

Structural Information

Molecular Formula
C23H25N5O6S2
SMILES
CC(C)CCN1C(=O)C(=C(C(=N1)C2=CC=CC=C2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C
InChI
InChI=1S/C23H25N5O6S2/c1-14(2)11-12-28-23(30)19(21(29)20(25-28)15-7-5-4-6-8-15)22-24-17-10-9-16(26-35(3,31)32)13-18(17)36(33,34)27-22/h4-10,13-14,26,29H,11-12H2,1-3H3,(H,24,27)
InChIKey
IONQWEVUSNASRV-UHFFFAOYSA-N
Compound name
N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-phenylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

531.12463 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.13191 218.9
[M+Na]+ 554.11385 227.0
[M-H]- 530.11735 221.2
[M+NH4]+ 549.15845 220.6
[M+K]+ 570.08779 219.0
[M+H-H2O]+ 514.12189 209.9
[M+HCOO]- 576.12283 221.5
[M+CH3COO]- 590.13848 241.2
[M+Na-2H]- 552.09930 223.2
[M]+ 531.12408 223.2
[M]- 531.12518 223.2
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.