PubChemLite - 69838-65-9 (C29H29ClN4O2)

Structural Information

Molecular Formula

SMILES

CC(CN1CCN(CC1)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3NC4=C5C=CC(=CC5=NC=C4)Cl

InChI

InChI=1S/C29H29ClN4O2/c1-21(20-33-15-17-34(18-16-33)23-7-3-2-4-8-23)36-29(35)25-9-5-6-10-26(25)32-27-13-14-31-28-19-22(30)11-12-24(27)28/h2-14,19,21H,15-18,20H2,1H3,(H,31,32)

InChIKey

LXABGYAXHNLPEO-UHFFFAOYSA-N

Compound name

1-(4-phenylpiperazin-1-yl)propan-2-yl 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]+	501.20518	220.8
[M+Na]+	523.18712	223.9
[M-H]-	499.19062	227.9
[M+NH4]+	518.23172	223.1
[M+K]+	539.16106	215.5
[M+H-H2O]+	483.19516	205.9
[M+HCOO]-	545.19610	228.2
[M+CH3COO]-	559.21175	225.3
[M+Na-2H]-	521.17257	221.1
[M]+	500.19735	219.1
[M]-	500.19845	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.20518

220.8

[M+Na]+

523.18712

223.9

[M-H]-

499.19062

227.9

[M+NH4]+

518.23172

223.1

[M+K]+

539.16106

215.5

[M+H-H2O]+

483.19516

205.9

[M+HCOO]-

545.19610

228.2

[M+CH3COO]-

559.21175

225.3

[M+Na-2H]-

521.17257

221.1

[M]+

500.19735

219.1

[M]-

500.19845

219.1

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

69838-65-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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