CID 458948

M-{[p-(alpha-benzoylacetamido)phenyl]-sulfamyl}anilinomethanesulfonic acid, potassium salt

Structural Information

Molecular Formula
C22H21N3O7S2
SMILES
C1=CC=C(C=C1)C(=O)CC(=O)NC2=CC=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)NCS(=O)(=O)O
InChI
InChI=1S/C22H21N3O7S2/c26-21(16-5-2-1-3-6-16)14-22(27)24-17-9-11-18(12-10-17)25-34(31,32)20-8-4-7-19(13-20)23-15-33(28,29)30/h1-13,23,25H,14-15H2,(H,24,27)(H,28,29,30)
InChIKey
XLBUSRAPKUORBF-UHFFFAOYSA-N
Compound name
[3-[[4-[(3-oxo-3-phenylpropanoyl)amino]phenyl]sulfamoyl]anilino]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.0821 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.08938 211.4
[M+Na]+ 526.07132 213.4
[M-H]- 502.07482 217.5
[M+NH4]+ 521.11592 215.0
[M+K]+ 542.04526 207.6
[M+H-H2O]+ 486.07936 201.6
[M+HCOO]- 548.08030 222.2
[M+CH3COO]- 562.09595 237.7
[M+Na-2H]- 524.05677 217.4
[M]+ 503.08155 213.0
[M]- 503.08265 213.0
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.