CID 470575

Chembl315965

Structural Information

Molecular Formula
C19H16Cl2N2O6
SMILES
C1=CC(=C(C=C1Cl)C(=O)O)NC(=O)CCCC(=O)NC2=C(C=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C19H16Cl2N2O6/c20-10-4-6-14(12(8-10)18(26)27)22-16(24)2-1-3-17(25)23-15-7-5-11(21)9-13(15)19(28)29/h4-9H,1-3H2,(H,22,24)(H,23,25)(H,26,27)(H,28,29)
InChIKey
CNRKKQLUEAJBLR-UHFFFAOYSA-N
Compound name
2-[[5-(2-carboxy-4-chloroanilino)-5-oxopentanoyl]amino]-5-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.03854 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.04582 192.7
[M+Na]+ 461.02776 198.7
[M-H]- 437.03126 196.7
[M+NH4]+ 456.07236 201.5
[M+K]+ 477.00170 193.6
[M+H-H2O]+ 421.03580 187.0
[M+HCOO]- 483.03674 203.5
[M+CH3COO]- 497.05239 227.2
[M+Na-2H]- 459.01321 190.4
[M]+ 438.03799 197.5
[M]- 438.03909 197.5
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.