CID 3621979

2-{[3-({2-[4-(aminosulfonyl)anilino]-2-oxoethyl}sulfanyl)-4-cyano-5-isothiazolyl]sulfanyl}-n-[4-(aminosulfonyl)phenyl]acetamide

Structural Information

Molecular Formula
C20H18N6O6S5
SMILES
C1=CC(=CC=C1NC(=O)CSC2=C(C(=NS2)SCC(=O)NC3=CC=C(C=C3)S(=O)(=O)N)C#N)S(=O)(=O)N
InChI
InChI=1S/C20H18N6O6S5/c21-9-16-19(33-10-17(27)24-12-1-5-14(6-2-12)36(22,29)30)26-35-20(16)34-11-18(28)25-13-3-7-15(8-4-13)37(23,31)32/h1-8H,10-11H2,(H,24,27)(H,25,28)(H2,22,29,30)(H2,23,31,32)
InChIKey
KKWBPVKXTUGXBE-UHFFFAOYSA-N
Compound name
2-[[4-cyano-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.98914 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.99642 260.2
[M+Na]+ 620.97836 264.1
[M-H]- 596.98186 260.7
[M+NH4]+ 616.02296 260.0
[M+K]+ 636.95230 254.0
[M+H-H2O]+ 580.98640 246.8
[M+HCOO]- 642.98734 252.3
[M+CH3COO]- 657.00299 255.4
[M+Na-2H]- 618.96381 264.4
[M]+ 597.98859 250.3
[M]- 597.98969 250.3
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.