CID 22571793

Ns00116757

Structural Information

Molecular Formula
C23H19Cl2NO5
SMILES
COC1=CC=CC(=C1C2=CC=C(C=C2)CC(C(=O)O)NC(=O)C3=C(C=CC=C3Cl)Cl)O
InChI
InChI=1S/C23H19Cl2NO5/c1-31-19-7-3-6-18(27)20(19)14-10-8-13(9-11-14)12-17(23(29)30)26-22(28)21-15(24)4-2-5-16(21)25/h2-11,17,27H,12H2,1H3,(H,26,28)(H,29,30)
InChIKey
PHONWYGCWSCOCC-UHFFFAOYSA-N
Compound name
2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-hydroxy-6-methoxyphenyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

459.06403 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.071306 200.9
[M+Na]+ 482.053248 207.8
[M-H]- 458.056754 207.8
[M+NH4]+ 477.097853 209.1
[M+K]+ 498.027188 201.7
[M+H-H2O]+ 442.061290 193.6
[M+HCOO]- 504.062231 210.7
[M+CH3COO]- 518.077881 229.7
[M+Na-2H]- 480.038696 198.8
[M]+ 459.06348142 206.4
[M]- 459.06457858 206.4
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.