Cdk4/6-in-2 (C27H32F2N8)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)CC2=CN=C(N=C2)NC3=NC=C(C(=C3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F

InChI

InChI=1S/C27H32F2N8/c1-5-35-6-8-36(9-7-35)16-19-13-31-27(32-14-19)34-25-12-21(23(29)15-30-25)20-10-22(28)26-24(11-20)37(17(2)3)18(4)33-26/h10-15,17H,5-9,16H2,1-4H3,(H,30,31,32,34)

InChIKey

CMOYPFUEZDEQEH-UHFFFAOYSA-N

Compound name

5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine

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]+	507.279076	231.3
[M+Na]+	529.261018	239.8
[M-H]-	505.264524	233.9
[M+NH4]+	524.305623	230.7
[M+K]+	545.234958	228.4
[M+H-H2O]+	489.269060	214.4
[M+HCOO]-	551.270001	239.0
[M+CH3COO]-	565.285651	235.3
[M+Na-2H]-	527.246466	227.1
[M]+	506.27125142	229.5
[M]-	506.27234858	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.279076

231.3

[M+Na]+

529.261018

239.8

[M-H]-

505.264524

233.9

[M+NH4]+

524.305623

230.7

[M+K]+

545.234958

228.4

[M+H-H2O]+

489.269060

214.4

[M+HCOO]-

551.270001

239.0

[M+CH3COO]-

565.285651

235.3

[M+Na-2H]-

527.246466

227.1

[M]+

506.27125142

229.5

[M]-

506.27234858

229.5

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

Cdk4/6-in-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe