CID 136195365

3-[5-hydroxy-2-isopentyl-3-oxo-6-(2-thienyl)pyridazin-4-yl]-1,1-dioxo-7-(sulfamoylamino)-4h-1$l^{6},2,4-benzothiadiazine

Structural Information

Molecular Formula
C20H22N6O6S3
SMILES
CC(C)CCN1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)N
InChI
InChI=1S/C20H22N6O6S3/c1-11(2)7-8-26-20(28)16(18(27)17(23-26)14-4-3-9-33-14)19-22-13-6-5-12(24-35(21,31)32)10-15(13)34(29,30)25-19/h3-6,9-11,24,27H,7-8H2,1-2H3,(H,22,25)(H2,21,31,32)
InChIKey
JJSGCNFSALJJMP-UHFFFAOYSA-N
Compound name
3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-7-(sulfamoylamino)-4H-1lambda6,2,4-benzothiadiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.0763 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.08358 213.6
[M+Na]+ 561.06552 221.7
[M-H]- 537.06902 215.0
[M+NH4]+ 556.11012 216.7
[M+K]+ 577.03946 212.7
[M+H-H2O]+ 521.07356 208.3
[M+HCOO]- 583.07450 213.6
[M+CH3COO]- 597.09015 240.9
[M+Na-2H]- 559.05097 218.3
[M]+ 538.07575 216.4
[M]- 538.07685 216.4
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.