PubChemLite - Chembl112120 (C23H19BrCl2N2O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)O)N(CC2=CC(=CC=C2)Br)C(=O)NC3=C(C=C(C=C3)Cl)Cl

InChI

InChI=1S/C23H19BrCl2N2O3/c24-17-8-4-7-16(11-17)14-28(21(22(29)30)12-15-5-2-1-3-6-15)23(31)27-20-10-9-18(25)13-19(20)26/h1-11,13,21H,12,14H2,(H,27,31)(H,29,30)/t21-/m0/s1

InChIKey

QCGDOIKAQNMZHY-NRFANRHFSA-N

Compound name

(2S)-2-[(3-bromophenyl)methyl-[(2,4-dichlorophenyl)carbamoyl]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]+	521.00288	207.8
[M+Na]+	542.98482	215.6
[M-H]-	518.98832	218.2
[M+NH4]+	538.02942	218.0
[M+K]+	558.95876	201.7
[M+H-H2O]+	502.99286	205.3
[M+HCOO]-	564.99380	217.8
[M+CH3COO]-	579.00945	238.6
[M+Na-2H]-	540.97027	207.9
[M]+	519.99505	229.6
[M]-	519.99615	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.00288

207.8

[M+Na]+

542.98482

215.6

[M-H]-

518.98832

218.2

[M+NH4]+

538.02942

218.0

[M+K]+

558.95876

201.7

[M+H-H2O]+

502.99286

205.3

[M+HCOO]-

564.99380

217.8

[M+CH3COO]-

579.00945

238.6

[M+Na-2H]-

540.97027

207.9

[M]+

519.99505

229.6

[M]-

519.99615

229.6

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

Chembl112120

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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