PubChemLite - Chembl23283 (C23H18BrCl2NO3)

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)Cl

InChI

InChI=1S/C23H18BrCl2NO3/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

RUABXPJGODIKDI-NRFANRHFSA-N

Compound name

(2S)-2-[(3-bromophenyl)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]+	505.99198	203.9
[M+Na]+	527.97392	212.6
[M-H]-	503.97742	214.4
[M+NH4]+	523.01852	215.0
[M+K]+	543.94786	198.7
[M+H-H2O]+	487.98196	202.0
[M+HCOO]-	549.98290	212.9
[M+CH3COO]-	563.99855	234.4
[M+Na-2H]-	525.95937	203.5
[M]+	504.98415	226.4
[M]-	504.98525	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.99198

203.9

[M+Na]+

527.97392

212.6

[M-H]-

503.97742

214.4

[M+NH4]+

523.01852

215.0

[M+K]+

543.94786

198.7

[M+H-H2O]+

487.98196

202.0

[M+HCOO]-

549.98290

212.9

[M+CH3COO]-

563.99855

234.4

[M+Na-2H]-

525.95937

203.5

[M]+

504.98415

226.4

[M]-

504.98525

226.4

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

Chembl23283

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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