PubChemLite - Piperaquine (C29H32Cl2N6)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCN2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl)C5=C6C=CC(=CC6=NC=C5)Cl

InChI

InChI=1S/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2

InChIKey

UCRHFBCYFMIWHC-UHFFFAOYSA-N

Compound name

7-chloro-4-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]quinoline

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]+	535.21382	230.7
[M+Na]+	557.19576	236.1
[M-H]-	533.19926	232.7
[M+NH4]+	552.24036	229.5
[M+K]+	573.16970	224.3
[M+H-H2O]+	517.20380	211.6
[M+HCOO]-	579.20474	225.6
[M+CH3COO]-	593.22039	232.5
[M+Na-2H]-	555.18121	229.7
[M]+	534.20599	227.4
[M]-	534.20709	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.21382

230.7

[M+Na]+

557.19576

236.1

[M-H]-

533.19926

232.7

[M+NH4]+

552.24036

229.5

[M+K]+

573.16970

224.3

[M+H-H2O]+

517.20380

211.6

[M+HCOO]-

579.20474

225.6

[M+CH3COO]-

593.22039

232.5

[M+Na-2H]-

555.18121

229.7

[M]+

534.20599

227.4

[M]-

534.20709

227.4

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

Piperaquine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe