CID 5272197

4-[[1-(4-carboxyanilino)-2-oxo-2-(2,4,6-trimethylphenyl)ethyl]amino]benzoic acid

Structural Information

Molecular Formula
C25H24N2O5
SMILES
CC1=CC(=C(C(=C1)C)C(=O)C(NC2=CC=C(C=C2)C(=O)O)NC3=CC=C(C=C3)C(=O)O)C
InChI
InChI=1S/C25H24N2O5/c1-14-12-15(2)21(16(3)13-14)22(28)23(26-19-8-4-17(5-9-19)24(29)30)27-20-10-6-18(7-11-20)25(31)32/h4-13,23,26-27H,1-3H3,(H,29,30)(H,31,32)
InChIKey
ZFCKFYOHGDCMMQ-UHFFFAOYSA-N
Compound name
4-[[1-(4-carboxyanilino)-2-oxo-2-(2,4,6-trimethylphenyl)ethyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.16852 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.17580 203.3
[M+Na]+ 455.15774 206.8
[M-H]- 431.16124 210.4
[M+NH4]+ 450.20234 210.0
[M+K]+ 471.13168 203.2
[M+H-H2O]+ 415.16578 193.5
[M+HCOO]- 477.16672 221.5
[M+CH3COO]- 491.18237 234.9
[M+Na-2H]- 453.14319 200.2
[M]+ 432.16797 203.0
[M]- 432.16907 203.0
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.