PubChemLite - Ykl-05-099 (C32H34ClN7O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)Cl)N2CC3=CN=C(N=C3N(C2=O)C4=NC=C(C=C4)OC)NC5=C(C=C(C=C5)C6CCN(CC6)C)OC

InChI

InChI=1S/C32H34ClN7O3/c1-20-6-5-7-25(33)29(20)39-19-23-17-35-31(37-30(23)40(32(39)41)28-11-9-24(42-3)18-34-28)36-26-10-8-22(16-27(26)43-4)21-12-14-38(2)15-13-21/h5-11,16-18,21H,12-15,19H2,1-4H3,(H,35,36,37)

InChIKey

VQINULODWGEVBB-UHFFFAOYSA-N

Compound name

3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxypyridin-2-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one

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]+	600.24843	253.1
[M+Na]+	622.23037	259.0
[M-H]-	598.23387	260.0
[M+NH4]+	617.27497	247.8
[M+K]+	638.20431	249.2
[M+H-H2O]+	582.23841	234.3
[M+HCOO]-	644.23935	254.9
[M+CH3COO]-	658.25500	254.9
[M+Na-2H]-	620.21582	249.6
[M]+	599.24060	252.7
[M]-	599.24170	252.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.24843

253.1

[M+Na]+

622.23037

259.0

[M-H]-

598.23387

260.0

[M+NH4]+

617.27497

247.8

[M+K]+

638.20431

249.2

[M+H-H2O]+

582.23841

234.3

[M+HCOO]-

644.23935

254.9

[M+CH3COO]-

658.25500

254.9

[M+Na-2H]-

620.21582

249.6

[M]+

599.24060

252.7

[M]-

599.24170

252.7

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

Ykl-05-099

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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