PubChemLite - Ly2584702 (C21H19F4N7)

Structural Information

Molecular Formula

SMILES

CN1C=C(N=C1C2CCN(CC2)C3=NC=NC4=C3C=NN4)C5=CC(=C(C=C5)F)C(F)(F)F

InChI

InChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12H,4-7H2,1H3,(H,26,27,28,30)

InChIKey

FYXRSVDHGLUMHB-UHFFFAOYSA-N

Compound name

4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

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]+	446.17110	206.2
[M+Na]+	468.15304	216.8
[M-H]-	444.15654	206.3
[M+NH4]+	463.19764	209.6
[M+K]+	484.12698	206.0
[M+H-H2O]+	428.16108	190.2
[M+HCOO]-	490.16202	212.1
[M+CH3COO]-	504.17767	211.7
[M+Na-2H]-	466.13849	202.6
[M]+	445.16327	200.1
[M]-	445.16437	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.17110

206.2

[M+Na]+

468.15304

216.8

[M-H]-

444.15654

206.3

[M+NH4]+

463.19764

209.6

[M+K]+

484.12698

206.0

[M+H-H2O]+

428.16108

190.2

[M+HCOO]-

490.16202

212.1

[M+CH3COO]-

504.17767

211.7

[M+Na-2H]-

466.13849

202.6

[M]+

445.16327

200.1

[M]-

445.16437

200.1

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

Ly2584702

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe