CID 504685

Chembl24548

Structural Information

Molecular Formula
C24H21Cl2NO3
SMILES
CC1=CC(=CC=C1)CN([C@@H](CC2=CC=CC=C2)C(=O)O)C(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C24H21Cl2NO3/c1-16-6-5-9-18(12-16)15-27(23(28)20-11-10-19(25)14-21(20)26)22(24(29)30)13-17-7-3-2-4-8-17/h2-12,14,22H,13,15H2,1H3,(H,29,30)/t22-/m0/s1
InChIKey
JLXCKDPHJYBMIV-QFIPXVFZSA-N
Compound name
(2S)-2-[(2,4-dichlorobenzoyl)-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

441.08984 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.09712 201.0
[M+Na]+ 464.07906 206.7
[M-H]- 440.08256 209.5
[M+NH4]+ 459.12366 210.7
[M+K]+ 480.05300 200.4
[M+H-H2O]+ 424.08710 192.8
[M+HCOO]- 486.08804 211.9
[M+CH3COO]- 500.10369 230.8
[M+Na-2H]- 462.06451 199.0
[M]+ 441.08929 206.1
[M]- 441.09039 206.1
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