CID 470576

Chembl88459

Structural Information

Molecular Formula
C21H20Cl2N2O6
SMILES
C1=CC(=C(C=C1Cl)C(=O)O)NC(=O)CCCCCC(=O)NC2=C(C=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C21H20Cl2N2O6/c22-12-6-8-16(14(10-12)20(28)29)24-18(26)4-2-1-3-5-19(27)25-17-9-7-13(23)11-15(17)21(30)31/h6-11H,1-5H2,(H,24,26)(H,25,27)(H,28,29)(H,30,31)
InChIKey
LORWORVMBIJEFF-UHFFFAOYSA-N
Compound name
2-[[7-(2-carboxy-4-chloroanilino)-7-oxoheptanoyl]amino]-5-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

466.06985 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.07713 201.5
[M+Na]+ 489.05907 206.6
[M-H]- 465.06257 205.1
[M+NH4]+ 484.10367 209.2
[M+K]+ 505.03301 201.2
[M+H-H2O]+ 449.06711 195.4
[M+HCOO]- 511.06805 211.6
[M+CH3COO]- 525.08370 232.9
[M+Na-2H]- 487.04452 198.2
[M]+ 466.06930 206.9
[M]- 466.07040 206.9
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.