PubChemLite - Chembl113119 (C22H18BrCl2NO4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H18BrCl2NO4S/c23-17-8-4-7-16(11-17)14-26(20(22(27)28)12-15-5-2-1-3-6-15)31(29,30)21-10-9-18(24)13-19(21)25/h1-11,13,20H,12,14H2,(H,27,28)/t20-/m0/s1

InChIKey

WUBWNVGFRGMGJW-FQEVSTJZSA-N

Compound name

(2S)-2-[(3-bromophenyl)methyl-(2,4-dichlorophenyl)sulfonylamino]-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]+	541.95898	199.4
[M+Na]+	563.94092	209.1
[M-H]-	539.94442	210.7
[M+NH4]+	558.98552	210.0
[M+K]+	579.91486	195.2
[M+H-H2O]+	523.94896	198.6
[M+HCOO]-	585.94990	204.2
[M+CH3COO]-	599.96555	236.4
[M+Na-2H]-	561.92637	201.4
[M]+	540.95115	224.4
[M]-	540.95225	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.95898

199.4

[M+Na]+

563.94092

209.1

[M-H]-

539.94442

210.7

[M+NH4]+

558.98552

210.0

[M+K]+

579.91486

195.2

[M+H-H2O]+

523.94896

198.6

[M+HCOO]-

585.94990

204.2

[M+CH3COO]-

599.96555

236.4

[M+Na-2H]-

561.92637

201.4

[M]+

540.95115

224.4

[M]-

540.95225

224.4

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

Chembl113119

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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