CID 44250551

1190221-46-5

Structural Information

Molecular Formula
C21H17ClN2O6
SMILES
C1=CC(=CC(=C1)NC(=O)COCC(=O)NC2=C(C=C(C=C2)Cl)C(=O)O)C3=CC=CO3
InChI
InChI=1S/C21H17ClN2O6/c22-14-6-7-17(16(10-14)21(27)28)24-20(26)12-29-11-19(25)23-15-4-1-3-13(9-15)18-5-2-8-30-18/h1-10H,11-12H2,(H,23,25)(H,24,26)(H,27,28)
InChIKey
OLNFSGSWFUVNFF-UHFFFAOYSA-N
Compound name
5-chloro-2-[[2-[2-[3-(furan-2-yl)anilino]-2-oxoethoxy]acetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

11
Patents

428.0775 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.08478 198.7
[M+Na]+ 451.06672 203.8
[M-H]- 427.07022 208.1
[M+NH4]+ 446.11132 207.6
[M+K]+ 467.04066 200.6
[M+H-H2O]+ 411.07476 190.4
[M+HCOO]- 473.07570 216.6
[M+CH3COO]- 487.09135 225.9
[M+Na-2H]- 449.05217 198.6
[M]+ 428.07695 203.9
[M]- 428.07805 203.9
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

patents stripe