PubChemLite - Chembl23458 (C23H18Cl2N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H18Cl2N2O5/c24-17-9-10-19(20(25)13-17)22(28)26(14-16-7-4-8-18(11-16)27(31)32)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

KVWJBZIAQJUWOO-NRFANRHFSA-N

Compound name

(2S)-2-[(2,4-dichlorobenzoyl)-[(3-nitrophenyl)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]+	473.06655	206.7
[M+Na]+	495.04849	209.6
[M-H]-	471.05199	214.5
[M+NH4]+	490.09309	213.4
[M+K]+	511.02243	200.9
[M+H-H2O]+	455.05653	202.8
[M+HCOO]-	517.05747	218.5
[M+CH3COO]-	531.07312	228.7
[M+Na-2H]-	493.03394	206.4
[M]+	472.05872	210.0
[M]-	472.05982	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.06655

206.7

[M+Na]+

495.04849

209.6

[M-H]-

471.05199

214.5

[M+NH4]+

490.09309

213.4

[M+K]+

511.02243

200.9

[M+H-H2O]+

455.05653

202.8

[M+HCOO]-

517.05747

218.5

[M+CH3COO]-

531.07312

228.7

[M+Na-2H]-

493.03394

206.4

[M]+

472.05872

210.0

[M]-

472.05982

210.0

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

Chembl23458

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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