PubChemLite - 1-[4-[(7-chloro-4-quinolyl)amino]butylamino]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (C26H33ClFN5O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC(CNCCCCNC2=C3C=CC(=CC3=NC=C2)Cl)O)C4=CC=CC=C4F

InChI

InChI=1S/C26H33ClFN5O/c27-20-7-8-22-24(9-12-31-25(22)17-20)30-11-4-3-10-29-18-21(34)19-32-13-15-33(16-14-32)26-6-2-1-5-23(26)28/h1-2,5-9,12,17,21,29,34H,3-4,10-11,13-16,18-19H2,(H,30,31)

InChIKey

YFACGOSYKURXJM-UHFFFAOYSA-N

Compound name

1-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-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]+	486.24306	215.9
[M+Na]+	508.22500	218.4
[M-H]-	484.22850	217.4
[M+NH4]+	503.26960	219.0
[M+K]+	524.19894	209.1
[M+H-H2O]+	468.23304	202.0
[M+HCOO]-	530.23398	222.7
[M+CH3COO]-	544.24963	219.7
[M+Na-2H]-	506.21045	216.5
[M]+	485.23523	213.0
[M]-	485.23633	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.24306

215.9

[M+Na]+

508.22500

218.4

[M-H]-

484.22850

217.4

[M+NH4]+

503.26960

219.0

[M+K]+

524.19894

209.1

[M+H-H2O]+

468.23304

202.0

[M+HCOO]-

530.23398

222.7

[M+CH3COO]-

544.24963

219.7

[M+Na-2H]-

506.21045

216.5

[M]+

485.23523

213.0

[M]-

485.23633

213.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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