Tibremciclib (C28H32F2N8)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C6N5[C@@H](CCC6)C)F

InChI

InChI=1S/C28H32F2N8/c1-3-36-9-11-37(12-10-36)17-19-7-8-24(31-15-19)33-28-32-16-22(30)26(35-28)20-13-21(29)27-23(14-20)38-18(2)5-4-6-25(38)34-27/h7-8,13-16,18H,3-6,9-12,17H2,1-2H3,(H,31,32,33,35)/t18-/m1/s1

InChIKey

XOJPAVACYRFOBK-GOSISDBHSA-N

Compound name

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(1R)-6-fluoro-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-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]+	519.279076	234.0
[M+Na]+	541.261018	241.5
[M-H]-	517.264524	236.3
[M+NH4]+	536.305623	233.3
[M+K]+	557.234958	229.1
[M+H-H2O]+	501.269060	215.8
[M+HCOO]-	563.270001	239.0
[M+CH3COO]-	577.285651	236.8
[M+Na-2H]-	539.246466	230.5
[M]+	518.27125142	228.9
[M]-	518.27234858	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.279076

234.0

[M+Na]+

541.261018

241.5

[M-H]-

517.264524

236.3

[M+NH4]+

536.305623

233.3

[M+K]+

557.234958

229.1

[M+H-H2O]+

501.269060

215.8

[M+HCOO]-

563.270001

239.0

[M+CH3COO]-

577.285651

236.8

[M+Na-2H]-

539.246466

230.5

[M]+

518.27125142

228.9

[M]-

518.27234858

228.9

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

Tibremciclib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe