CID 470563

Chembl89524

Structural Information

Molecular Formula
C20H18Cl2N2O6
SMILES
C1=CC(=C(C=C1Cl)C(=O)O)NC(=O)CCCCC(=O)NC2=C(C=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C20H18Cl2N2O6/c21-11-5-7-15(13(9-11)19(27)28)23-17(25)3-1-2-4-18(26)24-16-8-6-12(22)10-14(16)20(29)30/h5-10H,1-4H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKey
GLZLZRHLPUFKOL-UHFFFAOYSA-N
Compound name
2-[[6-(2-carboxy-4-chloroanilino)-6-oxohexanoyl]amino]-5-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

452.0542 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.06148 197.1
[M+Na]+ 475.04342 202.7
[M-H]- 451.04692 200.9
[M+NH4]+ 470.08802 205.4
[M+K]+ 491.01736 197.4
[M+H-H2O]+ 435.05146 191.2
[M+HCOO]- 497.05240 207.5
[M+CH3COO]- 511.06805 230.0
[M+Na-2H]- 473.02887 194.3
[M]+ 452.05365 202.2
[M]- 452.05475 202.2
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.