CID 511371

Chembl115610

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H18Br2ClNO3/c24-17-8-4-7-16(11-17)14-27(22(28)19-10-9-18(26)13-20(19)25)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

PIQBWENMTWBTGR-NRFANRHFSA-N

Compound name

(2S)-2-[(2-bromo-4-chlorobenzoyl)-[(3-bromophenyl)methyl]amino]-3-phenylpropanoic acid

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 5
Patents: 548.9342 Da
Monoisotopic Mass: 6.5
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]+	549.94148	200.8
[M+Na]+	571.92342	207.3
[M-H]-	547.92692	210.9
[M+NH4]+	566.96802	211.1
[M+K]+	587.89736	191.3
[M+H-H2O]+	531.93146	206.3
[M+HCOO]-	593.93240	209.8
[M+CH3COO]-	607.94805	239.3
[M+Na-2H]-	569.90887	200.6
[M]+	548.93365	236.1
[M]-	548.93475	236.1

Literature stripe

Patent stripe