PubChemLite - (2s)-1-[2-[(7-chloro-4-quinolyl)amino]ethylamino]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol (C24H29ClFN5O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C[C@H](CNCCNC2=C3C=CC(=CC3=NC=C2)Cl)O)C4=CC=C(C=C4)F

InChI

InChI=1S/C24H29ClFN5O/c25-18-1-6-22-23(7-8-28-24(22)15-18)29-10-9-27-16-21(32)17-30-11-13-31(14-12-30)20-4-2-19(26)3-5-20/h1-8,15,21,27,32H,9-14,16-17H2,(H,28,29)/t21-/m0/s1

InChIKey

WBGYKRYMHGZGCB-NRFANRHFSA-N

Compound name

(2S)-1-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-3-[4-(4-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]+	458.21175	207.7
[M+Na]+	480.19369	211.2
[M-H]-	456.19719	209.6
[M+NH4]+	475.23829	212.0
[M+K]+	496.16763	202.2
[M+H-H2O]+	440.20173	194.3
[M+HCOO]-	502.20267	215.3
[M+CH3COO]-	516.21832	212.4
[M+Na-2H]-	478.17914	209.3
[M]+	457.20392	204.2
[M]-	457.20502	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.21175

207.7

[M+Na]+

480.19369

211.2

[M-H]-

456.19719

209.6

[M+NH4]+

475.23829

212.0

[M+K]+

496.16763

202.2

[M+H-H2O]+

440.20173

194.3

[M+HCOO]-

502.20267

215.3

[M+CH3COO]-

516.21832

212.4

[M+Na-2H]-

478.17914

209.3

[M]+

457.20392

204.2

[M]-

457.20502

204.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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