CID 5216306

2-((4-(4-((2-carboxybenzoyl)amino)benzyl)anilino)carbonyl)benzoic acid

Structural Information

Molecular Formula
C29H22N2O6
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4C(=O)O)C(=O)O
InChI
InChI=1S/C29H22N2O6/c32-26(22-5-1-3-7-24(22)28(34)35)30-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-27(33)23-6-2-4-8-25(23)29(36)37/h1-16H,17H2,(H,30,32)(H,31,33)(H,34,35)(H,36,37)
InChIKey
GRXPCYZAZJNPCM-UHFFFAOYSA-N
Compound name
2-[[4-[[4-[(2-carboxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.1478 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.15508 216.3
[M+Na]+ 517.13702 218.0
[M-H]- 493.14052 225.7
[M+NH4]+ 512.18162 219.1
[M+K]+ 533.11096 214.0
[M+H-H2O]+ 477.14506 204.5
[M+HCOO]- 539.14600 234.3
[M+CH3COO]- 553.16165 242.0
[M+Na-2H]- 515.12247 214.8
[M]+ 494.14725 214.5
[M]- 494.14835 214.5
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.