CID 460400

160986-43-6

Structural Information

Molecular Formula
C27H20N2O6S
SMILES
C1=CC=C(C=C1)C(=O)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C4=CC=CC=C4C(=O)O
InChI
InChI=1S/C27H20N2O6S/c30-25(18-8-2-1-3-9-18)29-36(34,35)20-16-14-19(15-17-20)28-26(31)23-12-6-4-10-21(23)22-11-5-7-13-24(22)27(32)33/h1-17H,(H,28,31)(H,29,30)(H,32,33)
InChIKey
YJVZZPMHMCRGJL-UHFFFAOYSA-N
Compound name
2-[2-[[4-(benzoylsulfamoyl)phenyl]carbamoyl]phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.10422 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.11150 215.5
[M+Na]+ 523.09344 218.5
[M-H]- 499.09694 225.9
[M+NH4]+ 518.13804 219.2
[M+K]+ 539.06738 213.6
[M+H-H2O]+ 483.10148 204.5
[M+HCOO]- 545.10242 230.5
[M+CH3COO]- 559.11807 239.1
[M+Na-2H]- 521.07889 217.5
[M]+ 500.10367 216.0
[M]- 500.10477 216.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.