PubChemLite - (2s)-2-[(5-benzofuran-2-yl-thiophen-2-ylmethyl)-(2,4-dichloro-benzoyl)-amino]-3-phenyl-propionic acid (C29H21Cl2NO4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)O)N(CC2=CC=C(S2)C3=CC4=CC=CC=C4O3)C(=O)C5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C29H21Cl2NO4S/c30-20-10-12-22(23(31)16-20)28(33)32(24(29(34)35)14-18-6-2-1-3-7-18)17-21-11-13-27(37-21)26-15-19-8-4-5-9-25(19)36-26/h1-13,15-16,24H,14,17H2,(H,34,35)/t24-/m0/s1

InChIKey

YBULOUKTPCHXAL-DEOSSOPVSA-N

Compound name

(2S)-2-[[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid

Related CIDs

2D Structure

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]+	550.06408	231.6
[M+Na]+	572.04602	239.2
[M-H]-	548.04952	246.4
[M+NH4]+	567.09062	240.9
[M+K]+	588.01996	234.1
[M+H-H2O]+	532.05406	225.3
[M+HCOO]-	594.05500	239.4
[M+CH3COO]-	608.07065	239.9
[M+Na-2H]-	570.03147	226.5
[M]+	549.05625	242.8
[M]-	549.05735	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.06408

231.6

[M+Na]+

572.04602

239.2

[M-H]-

548.04952

246.4

[M+NH4]+

567.09062

240.9

[M+K]+

588.01996

234.1

[M+H-H2O]+

532.05406

225.3

[M+HCOO]-

594.05500

239.4

[M+CH3COO]-

608.07065

239.9

[M+Na-2H]-

570.03147

226.5

[M]+

549.05625

242.8

[M]-

549.05735

242.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(2s)-2-[(5-benzofuran-2-yl-thiophen-2-ylmethyl)-(2,4-dichloro-benzoyl)-amino]-3-phenyl-propionic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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