PubChemLite - 1-piperazinecarboxamide, 4-(5-(7-chloro-4-quinolylamino)-2-methoxybenzyl)-n,n-diethyl-, dihydrochloride (C26H32ClN5O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)N1CCN(CC1)CC2=C(C=CC(=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)OC

InChI

InChI=1S/C26H32ClN5O2/c1-4-31(5-2)26(33)32-14-12-30(13-15-32)18-19-16-21(7-9-25(19)34-3)29-23-10-11-28-24-17-20(27)6-8-22(23)24/h6-11,16-17H,4-5,12-15,18H2,1-3H3,(H,28,29)

InChIKey

XUQUHZGXPASUKJ-UHFFFAOYSA-N

Compound name

4-[[5-[(7-chloroquinolin-4-yl)amino]-2-methoxyphenyl]methyl]-N,N-diethylpiperazine-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]+	482.23174	219.1
[M+Na]+	504.21368	223.1
[M-H]-	480.21718	225.2
[M+NH4]+	499.25828	223.9
[M+K]+	520.18762	216.7
[M+H-H2O]+	464.22172	205.8
[M+HCOO]-	526.22266	229.2
[M+CH3COO]-	540.23831	245.7
[M+Na-2H]-	502.19913	219.0
[M]+	481.22391	220.9
[M]-	481.22501	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.23174

219.1

[M+Na]+

504.21368

223.1

[M-H]-

480.21718

225.2

[M+NH4]+

499.25828

223.9

[M+K]+

520.18762

216.7

[M+H-H2O]+

464.22172

205.8

[M+HCOO]-

526.22266

229.2

[M+CH3COO]-

540.23831

245.7

[M+Na-2H]-

502.19913

219.0

[M]+

481.22391

220.9

[M]-

481.22501

220.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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