CID 470577

Chembl85069

Structural Information

Molecular Formula
C22H14Br2N2O6
SMILES
C1=CC(=CC(=C1)C(=O)NC2=C(C=C(C=C2)Br)C(=O)O)C(=O)NC3=C(C=C(C=C3)Br)C(=O)O
InChI
InChI=1S/C22H14Br2N2O6/c23-13-4-6-17(15(9-13)21(29)30)25-19(27)11-2-1-3-12(8-11)20(28)26-18-7-5-14(24)10-16(18)22(31)32/h1-10H,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKey
IVTXHKFFXZJTSW-UHFFFAOYSA-N
Compound name
5-bromo-2-[[3-[(4-bromo-2-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

559.9219 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.92918 197.6
[M+Na]+ 582.91112 201.9
[M-H]- 558.91462 205.6
[M+NH4]+ 577.95572 204.6
[M+K]+ 598.88506 187.3
[M+H-H2O]+ 542.91916 200.7
[M+HCOO]- 604.92010 208.8
[M+CH3COO]- 618.93575 241.2
[M+Na-2H]- 580.89657 196.7
[M]+ 559.92135 229.3
[M]- 559.92245 229.3
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.