CID 510755

2,4-dioxo-4-[3-[(4-phenylphenyl)sulfonylamino]phenyl]butanoic acid

Structural Information

Molecular Formula
C22H17NO6S
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC(=C3)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C22H17NO6S/c24-20(14-21(25)22(26)27)17-7-4-8-18(13-17)23-30(28,29)19-11-9-16(10-12-19)15-5-2-1-3-6-15/h1-13,23H,14H2,(H,26,27)
InChIKey
ACGYSUVPZNRHPS-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-[3-[(4-phenylphenyl)sulfonylamino]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.07767 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.08495 196.2
[M+Na]+ 446.06689 200.4
[M-H]- 422.07039 204.0
[M+NH4]+ 441.11149 203.9
[M+K]+ 462.04083 196.0
[M+H-H2O]+ 406.07493 186.9
[M+HCOO]- 468.07587 210.9
[M+CH3COO]- 482.09152 222.6
[M+Na-2H]- 444.05234 197.5
[M]+ 423.07712 198.3
[M]- 423.07822 198.3
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.