PubChemLite - 3-(2-fluoro-4-phenoxyphenyl)-1-(3r)-3-piperidinyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine (C22H21FN6O)

Structural Information

Molecular Formula

SMILES

C1C[C@H](CNC1)N2C3=NC=NC(=C3C(=N2)C4=C(C=C(C=C4)OC5=CC=CC=C5)F)N

InChI

InChI=1S/C22H21FN6O/c23-18-11-16(30-15-6-2-1-3-7-15)8-9-17(18)20-19-21(24)26-13-27-22(19)29(28-20)14-5-4-10-25-12-14/h1-3,6-9,11,13-14,25H,4-5,10,12H2,(H2,24,26,27)/t14-/m1/s1

InChIKey

HWVUZTZICHUGAT-CQSZACIVSA-N

Compound name

3-(2-fluoro-4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-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]+	405.18338	196.2
[M+Na]+	427.16532	204.1
[M-H]-	403.16882	200.6
[M+NH4]+	422.20992	200.9
[M+K]+	443.13926	194.3
[M+H-H2O]+	387.17336	181.8
[M+HCOO]-	449.17430	208.9
[M+CH3COO]-	463.18995	202.9
[M+Na-2H]-	425.15077	197.7
[M]+	404.17555	191.0
[M]-	404.17665	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.18338

196.2

[M+Na]+

427.16532

204.1

[M-H]-

403.16882

200.6

[M+NH4]+

422.20992

200.9

[M+K]+

443.13926

194.3

[M+H-H2O]+

387.17336

181.8

[M+HCOO]-

449.17430

208.9

[M+CH3COO]-

463.18995

202.9

[M+Na-2H]-

425.15077

197.7

[M]+

404.17555

191.0

[M]-

404.17665

191.0

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

3-(2-fluoro-4-phenoxyphenyl)-1-(3r)-3-piperidinyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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