CID 471814

Chembl169762

Structural Information

Molecular Formula
C24H24N3O5S2
SMILES
CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SC(=O)CCC[N+]3=CC=CC=C3
InChI
InChI=1S/C24H23N3O5S2/c1-18(28)26-34(31,32)20-13-11-19(12-14-20)25-24(30)21-8-3-4-9-22(21)33-23(29)10-7-17-27-15-5-2-6-16-27/h2-6,8-9,11-16H,7,10,17H2,1H3,(H-,25,26,28,30)/p+1
InChIKey
IXUMFCSHZJTDTO-UHFFFAOYSA-O
Compound name
S-[2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]phenyl] 4-pyridin-1-ium-1-ylbutanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

498.11575 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.12303 214.9
[M+Na]+ 521.10497 217.2
[M-H]- 497.10847 221.6
[M+NH4]+ 516.14957 218.7
[M+K]+ 537.07891 204.9
[M+H-H2O]+ 481.11301 207.0
[M+HCOO]- 543.11395 224.1
[M+CH3COO]- 557.12960 229.9
[M+Na-2H]- 519.09042 218.9
[M]+ 498.11520 216.1
[M]- 498.11630 216.1
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.