PubChemLite - Glxc-26678 (C22H17ClN6O)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=C(NC2=C(C1=O)C=CC=C2Cl)C3=CC=CC=C3)NC4=NC=NC(=C4C#N)N

InChI

InChI=1S/C22H17ClN6O/c1-12(28-22-15(10-24)21(25)26-11-27-22)17-18(13-6-3-2-4-7-13)29-19-14(20(17)30)8-5-9-16(19)23/h2-9,11-12H,1H3,(H,29,30)(H3,25,26,27,28)/t12-/m0/s1

InChIKey

ZCTLGRKZYMSCCM-LBPRGKRZSA-N

Compound name

4-amino-6-[[(1S)-1-(8-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile

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]+	417.12251	204.5
[M+Na]+	439.10445	220.1
[M+NH4]+	434.14905	207.6
[M+K]+	455.07839	208.1
[M-H]-	415.10795	203.1
[M+Na-2H]-	437.08990	209.9
[M]+	416.11468	205.9
[M]-	416.11578	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.12251

204.5

[M+Na]+

439.10445

220.1

[M+NH4]+

434.14905

207.6

[M+K]+

455.07839

208.1

[M-H]-

415.10795

203.1

[M+Na-2H]-

437.08990

209.9

[M]+

416.11468

205.9

[M]-

416.11578

205.9

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

Glxc-26678

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe