PubChemLite - 1-piperazinecarboxamide, n-(5-(7-chloro-4-quinolylamino)-2-methoxybenzyl)-n-ethyl-4-methyl-, dihydrochloride (C25H30ClN5O2)

Structural Information

Molecular Formula

SMILES

CCN(CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)OC)C(=O)N4CCN(CC4)C

InChI

InChI=1S/C25H30ClN5O2/c1-4-30(25(32)31-13-11-29(2)12-14-31)17-18-15-20(6-8-24(18)33-3)28-22-9-10-27-23-16-19(26)5-7-21(22)23/h5-10,15-16H,4,11-14,17H2,1-3H3,(H,27,28)

InChIKey

UWZGVQGGTLINLU-UHFFFAOYSA-N

Compound name

N-[[5-[(7-chloroquinolin-4-yl)amino]-2-methoxyphenyl]methyl]-N-ethyl-4-methylpiperazine-1-carboxamide

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]+	468.21608	214.9
[M+Na]+	490.19802	219.4
[M-H]-	466.20152	221.2
[M+NH4]+	485.24262	220.3
[M+K]+	506.17196	213.1
[M+H-H2O]+	450.20606	201.8
[M+HCOO]-	512.20700	225.3
[M+CH3COO]-	526.22265	221.0
[M+Na-2H]-	488.18347	215.3
[M]+	467.20825	216.4
[M]-	467.20935	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.21608

214.9

[M+Na]+

490.19802

219.4

[M-H]-

466.20152

221.2

[M+NH4]+

485.24262

220.3

[M+K]+

506.17196

213.1

[M+H-H2O]+

450.20606

201.8

[M+HCOO]-

512.20700

225.3

[M+CH3COO]-

526.22265

221.0

[M+Na-2H]-

488.18347

215.3

[M]+

467.20825

216.4

[M]-

467.20935

216.4

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

1-piperazinecarboxamide, n-(5-(7-chloro-4-quinolylamino)-2-methoxybenzyl)-n-ethyl-4-methyl-, dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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