CID 471818

Chembl169431

Structural Information

Molecular Formula
C25H27N4O5S
SMILES
CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2NC(=O)CCCC[N+]3=CC=CC=C3
InChI
InChI=1S/C25H26N4O5S/c1-19(30)28-35(33,34)21-14-12-20(13-15-21)26-25(32)22-9-3-4-10-23(22)27-24(31)11-5-8-18-29-16-6-2-7-17-29/h2-4,6-7,9-10,12-17H,5,8,11,18H2,1H3,(H2-,26,27,28,30,31,32)/p+1
InChIKey
YSSQAYVWGHJXCK-UHFFFAOYSA-O
Compound name
N-[4-(acetylsulfamoyl)phenyl]-2-(5-pyridin-1-ium-1-ylpentanoylamino)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

495.17023 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.177506 216.4
[M+Na]+ 518.159448 217.5
[M-H]- 494.162954 223.6
[M+NH4]+ 513.204053 219.6
[M+K]+ 534.133388 206.8
[M+H-H2O]+ 478.167490 207.5
[M+HCOO]- 540.168431 231.5
[M+CH3COO]- 554.184081 234.4
[M+Na-2H]- 516.144896 221.2
[M]+ 495.16968142 216.8
[M]- 495.17077858 216.8
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.