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	205.2
[M+Na]+	439.10445	215.9
[M-H]-	415.10795	207.3
[M+NH4]+	434.14905	210.1
[M+K]+	455.07839	204.9
[M+H-H2O]+	399.11249	187.5
[M+HCOO]-	461.11343	214.5
[M+CH3COO]-	475.12908	210.7
[M+Na-2H]-	437.08990	206.8
[M]+	416.11468	199.2
[M]-	416.11578	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.12251

205.2

[M+Na]+

439.10445

215.9

[M-H]-

415.10795

207.3

[M+NH4]+

434.14905

210.1

[M+K]+

455.07839

204.9

[M+H-H2O]+

399.11249

187.5

[M+HCOO]-

461.11343

214.5

[M+CH3COO]-

475.12908

210.7

[M+Na-2H]-

437.08990

206.8

[M]+

416.11468

199.2

[M]-

416.11578

199.2

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

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