PubChemLite - 1-[6-[(7-chloro-4-quinolyl)amino]hexylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (C28H37ClFN5O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC(CNCCCCCCNC2=C3C=CC(=CC3=NC=C2)Cl)O)C4=CC=CC=C4F

InChI

InChI=1S/C28H37ClFN5O/c29-22-9-10-24-26(11-14-33-27(24)19-22)32-13-6-2-1-5-12-31-20-23(36)21-34-15-17-35(18-16-34)28-8-4-3-7-25(28)30/h3-4,7-11,14,19,23,31,36H,1-2,5-6,12-13,15-18,20-21H2,(H,32,33)

InChIKey

UUAWXYVQBUVOEU-UHFFFAOYSA-N

Compound name

1-[6-[(7-chloroquinolin-4-yl)amino]hexylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol

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]+	514.27438	224.0
[M+Na]+	536.25632	225.5
[M-H]-	512.25982	225.0
[M+NH4]+	531.30092	225.8
[M+K]+	552.23026	215.8
[M+H-H2O]+	496.26436	209.7
[M+HCOO]-	558.26530	230.1
[M+CH3COO]-	572.28095	226.9
[M+Na-2H]-	534.24177	223.6
[M]+	513.26655	221.6
[M]-	513.26765	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.27438

224.0

[M+Na]+

536.25632

225.5

[M-H]-

512.25982

225.0

[M+NH4]+

531.30092

225.8

[M+K]+

552.23026

215.8

[M+H-H2O]+

496.26436

209.7

[M+HCOO]-

558.26530

230.1

[M+CH3COO]-

572.28095

226.9

[M+Na-2H]-

534.24177

223.6

[M]+

513.26655

221.6

[M]-

513.26765

221.6

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

1-[6-[(7-chloro-4-quinolyl)amino]hexylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe