CID 511369

Chembl325126

Structural Information

Molecular Formula

SMILES

CCC1=C(C=CC(=C1)Cl)C(=O)N(CC2=CC(=CC=C2)Br)[C@@H](CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C25H23BrClNO3/c1-2-19-15-21(27)11-12-22(19)24(29)28(16-18-9-6-10-20(26)13-18)23(25(30)31)14-17-7-4-3-5-8-17/h3-13,15,23H,2,14,16H2,1H3,(H,30,31)/t23-/m0/s1

InChIKey

MARHVGALSWDOTH-QHCPKHFHSA-N

Compound name

(2S)-2-[(3-bromophenyl)methyl-(4-chloro-2-ethylbenzoyl)amino]-3-phenylpropanoic acid

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 5
Patents: 499.055 Da
Monoisotopic Mass: 6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	500.06228	210.5
[M+Na]+	522.04422	217.5
[M-H]-	498.04772	221.2
[M+NH4]+	517.08882	221.1
[M+K]+	538.01816	204.3
[M+H-H2O]+	482.05226	207.3
[M+HCOO]-	544.05320	223.3
[M+CH3COO]-	558.06885	236.4
[M+Na-2H]-	520.02967	209.2
[M]+	499.05445	232.0
[M]-	499.05555	232.0

Literature stripe

Patent stripe