PubChemLite - Chembl24541 (C22H18Cl2N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H18Cl2N2O4/c23-17-8-9-18(19(24)12-17)21(27)26(14-16-7-4-10-25(30)13-16)20(22(28)29)11-15-5-2-1-3-6-15/h1-10,12-13,20H,11,14H2,(H,28,29)/t20-/m0/s1

InChIKey

ZNJDRRQIWBPUMA-FQEVSTJZSA-N

Compound name

(2S)-2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]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]+	445.07164	199.6
[M+Na]+	467.05358	203.7
[M-H]-	443.05708	205.0
[M+NH4]+	462.09818	206.2
[M+K]+	483.02752	193.3
[M+H-H2O]+	427.06162	195.2
[M+HCOO]-	489.06256	208.6
[M+CH3COO]-	503.07821	219.3
[M+Na-2H]-	465.03903	200.2
[M]+	444.06381	201.6
[M]-	444.06491	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.07164

199.6

[M+Na]+

467.05358

203.7

[M-H]-

443.05708

205.0

[M+NH4]+

462.09818

206.2

[M+K]+

483.02752

193.3

[M+H-H2O]+

427.06162

195.2

[M+HCOO]-

489.06256

208.6

[M+CH3COO]-

503.07821

219.3

[M+Na-2H]-

465.03903

200.2

[M]+

444.06381

201.6

[M]-

444.06491

201.6

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

Chembl24541

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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