CID 511372

Chembl114988

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)I

InChI

InChI=1S/C23H18BrClINO3/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

VDDYVFMQYDQDHX-NRFANRHFSA-N

Compound name

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

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 11
Patents: 596.92035 Da
Monoisotopic Mass: 6.4
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]+	597.92763	216.4
[M+Na]+	619.90957	217.1
[M-H]-	595.91307	219.9
[M+NH4]+	614.95417	222.8
[M+K]+	635.88351	210.1
[M+H-H2O]+	579.91761	209.6
[M+HCOO]-	641.91855	225.0
[M+CH3COO]-	655.93420	238.5
[M+Na-2H]-	617.89502	204.8
[M]+	596.91980	233.4
[M]-	596.92090	233.4

Literature stripe

Patent stripe