PubChemLite - Abemaciclib (C27H32F2N8)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F

InChI

InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)

InChIKey

UZWDCWONPYILKI-UHFFFAOYSA-N

Compound name

N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)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]+	507.27908	225.1
[M+Na]+	529.26102	238.8
[M+NH4]+	524.30562	228.2
[M+K]+	545.23496	232.9
[M-H]-	505.26452	227.7
[M+Na-2H]-	527.24647	231.0
[M]+	506.27125	227.6
[M]-	506.27235	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.27908

225.1

[M+Na]+

529.26102

238.8

[M+NH4]+

524.30562

228.2

[M+K]+

545.23496

232.9

[M-H]-

505.26452

227.7

[M+Na-2H]-

527.24647

231.0

[M]+

506.27125

227.6

[M]-

506.27235

227.6

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

Abemaciclib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe