PubChemLite - Chembl190233 (C22H20ClN5O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)NC(=O)C3=CC(=C(C=C3)N)N

InChI

InChI=1S/C22H20ClN5O4/c23-16-12-15(28(31)32)7-9-19(16)26-22(30)20(10-13-4-2-1-3-5-13)27-21(29)14-6-8-17(24)18(25)11-14/h1-9,11-12,20H,10,24-25H2,(H,26,30)(H,27,29)/t20-/m0/s1

InChIKey

VIAXTYRQASMVQR-FQEVSTJZSA-N

Compound name

3,4-diamino-N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]benzamide

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]+	454.12768	204.5
[M+Na]+	476.10962	206.4
[M-H]-	452.11312	212.5
[M+NH4]+	471.15422	210.4
[M+K]+	492.08356	197.6
[M+H-H2O]+	436.11766	199.3
[M+HCOO]-	498.11860	224.1
[M+CH3COO]-	512.13425	234.1
[M+Na-2H]-	474.09507	205.8
[M]+	453.11985	201.5
[M]-	453.12095	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.12768

204.5

[M+Na]+

476.10962

206.4

[M-H]-

452.11312

212.5

[M+NH4]+

471.15422

210.4

[M+K]+

492.08356

197.6

[M+H-H2O]+

436.11766

199.3

[M+HCOO]-

498.11860

224.1

[M+CH3COO]-

512.13425

234.1

[M+Na-2H]-

474.09507

205.8

[M]+

453.11985

201.5

[M]-

453.12095

201.5

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

Chembl190233

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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