CID 471820

Chembl352540

Structural Information

Molecular Formula
C25H25ClN3O5S2
SMILES
CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SC(=O)CCCC[N+]3=CC=CC(=C3)Cl
InChI
InChI=1S/C25H24ClN3O5S2/c1-18(30)28-36(33,34)21-13-11-20(12-14-21)27-25(32)22-8-2-3-9-23(22)35-24(31)10-4-5-15-29-16-6-7-19(26)17-29/h2-3,6-9,11-14,16-17H,4-5,10,15H2,1H3,(H-,27,28,30,32)/p+1
InChIKey
ZAIRRNUDMRIYEK-UHFFFAOYSA-O
Compound name
S-[2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]phenyl] 5-(3-chloropyridin-1-ium-1-yl)pentanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

546.0924 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.09968 222.4
[M+Na]+ 569.08162 225.3
[M-H]- 545.08512 229.4
[M+NH4]+ 564.12622 225.5
[M+K]+ 585.05556 212.2
[M+H-H2O]+ 529.08966 215.7
[M+HCOO]- 591.09060 227.0
[M+CH3COO]- 605.10625 237.2
[M+Na-2H]- 567.06707 225.3
[M]+ 546.09185 226.8
[M]- 546.09295 226.8
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.