CID 504692

Chembl283833

Structural Information

Molecular Formula
C22H18Cl2N2O3
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)N(CC2=CN=CC=C2)C(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C22H18Cl2N2O3/c23-17-8-9-18(19(24)12-17)21(27)26(14-16-7-4-10-25-13-16)20(22(28)29)11-15-5-2-1-3-6-15/h1-10,12-13,20H,11,14H2,(H,28,29)/t20-/m0/s1
InChIKey
VMHMNKZZQSDIIU-FQEVSTJZSA-N
Compound name
(2S)-2-[(2,4-dichlorobenzoyl)-(pyridin-3-ylmethyl)amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

428.06946 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.07674 194.8
[M+Na]+ 451.05868 200.4
[M-H]- 427.06218 202.0
[M+NH4]+ 446.10328 203.3
[M+K]+ 467.03262 194.2
[M+H-H2O]+ 411.06672 185.6
[M+HCOO]- 473.06766 205.0
[M+CH3COO]- 487.08331 226.5
[M+Na-2H]- 449.04413 194.9
[M]+ 428.06891 199.2
[M]- 428.07001 199.2
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

patents stripe