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]+ 496.17751 216.4
[M+Na]+ 518.15945 217.5
[M-H]- 494.16295 223.6
[M+NH4]+ 513.20405 219.6
[M+K]+ 534.13339 206.8
[M+H-H2O]+ 478.16749 207.5
[M+HCOO]- 540.16843 231.5
[M+CH3COO]- 554.18408 234.4
[M+Na-2H]- 516.14490 221.2
[M]+ 495.16968 216.8
[M]- 495.17078 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.