PubChemLite - Benzoic acid, 2-((7-chloro-4-quinolinyl)amino)-, 2-((1-(2-(4-nitrophenyl)ethyl)-4-piperidinyl)oxy)-2-oxoethyl ester (C31H29ClN4O6)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1OC(=O)COC(=O)C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)Cl)CCC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C31H29ClN4O6/c32-22-7-10-25-28(11-15-33-29(25)19-22)34-27-4-2-1-3-26(27)31(38)41-20-30(37)42-24-13-17-35(18-14-24)16-12-21-5-8-23(9-6-21)36(39)40/h1-11,15,19,24H,12-14,16-18,20H2,(H,33,34)

InChIKey

JIUVZPFRBKHRKD-UHFFFAOYSA-N

Compound name

[2-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]oxy-2-oxoethyl] 2-[(7-chloroquinolin-4-yl)amino]benzoate

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]+	589.18483	236.6
[M+Na]+	611.16677	235.7
[M-H]-	587.17027	244.7
[M+NH4]+	606.21137	235.1
[M+K]+	627.14071	226.4
[M+H-H2O]+	571.17481	226.3
[M+HCOO]-	633.17575	245.7
[M+CH3COO]-	647.19140	251.1
[M+Na-2H]-	609.15222	238.3
[M]+	588.17700	235.9
[M]-	588.17810	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.18483

236.6

[M+Na]+

611.16677

235.7

[M-H]-

587.17027

244.7

[M+NH4]+

606.21137

235.1

[M+K]+

627.14071

226.4

[M+H-H2O]+

571.17481

226.3

[M+HCOO]-

633.17575

245.7

[M+CH3COO]-

647.19140

251.1

[M+Na-2H]-

609.15222

238.3

[M]+

588.17700

235.9

[M]-

588.17810

235.9

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

Benzoic acid, 2-((7-chloro-4-quinolinyl)amino)-, 2-((1-(2-(4-nitrophenyl)ethyl)-4-piperidinyl)oxy)-2-oxoethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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