CID 504683

Chembl430718

Structural Information

Molecular Formula
C23H18Cl3NO3
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)N(CC2=CC(=CC=C2)Cl)C(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C23H18Cl3NO3/c24-17-8-4-7-16(11-17)14-27(22(28)19-10-9-18(25)13-20(19)26)21(23(29)30)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,29,30)/t21-/m0/s1
InChIKey
FGKIAXBGBJIARW-NRFANRHFSA-N
Compound name
(2S)-2-[(3-chlorophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

461.03522 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.04250 200.0
[M+Na]+ 484.02444 206.3
[M-H]- 460.02794 207.4
[M+NH4]+ 479.06904 209.2
[M+K]+ 499.99838 199.6
[M+H-H2O]+ 444.03248 192.7
[M+HCOO]- 506.03342 206.1
[M+CH3COO]- 520.04907 231.9
[M+Na-2H]- 482.00989 197.8
[M]+ 461.03467 205.6
[M]- 461.03577 205.6
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