CID 504689

Chembl280862

Structural Information

Molecular Formula
C24H18Cl2N2O3
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)N(CC2=CC=C(C=C2)C#N)C(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C24H18Cl2N2O3/c25-19-10-11-20(21(26)13-19)23(29)28(15-18-8-6-17(14-27)7-9-18)22(24(30)31)12-16-4-2-1-3-5-16/h1-11,13,22H,12,15H2,(H,30,31)/t22-/m0/s1
InChIKey
KTMNMQVRGVRWAC-QFIPXVFZSA-N
Compound name
(2S)-2-[(4-cyanophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

452.06946 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.07674 210.4
[M+Na]+ 475.05868 219.2
[M-H]- 451.06218 216.7
[M+NH4]+ 470.10328 218.4
[M+K]+ 491.03262 210.1
[M+H-H2O]+ 435.06672 196.1
[M+HCOO]- 497.06766 218.6
[M+CH3COO]- 511.08331 238.7
[M+Na-2H]- 473.04413 207.5
[M]+ 452.06891 209.4
[M]- 452.07001 209.4
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

patents stripe