PubChemLite - Schembl5453851 (C25H28FN7)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC1=NC=CC(=N1)C2=C3C=CN=C(N3N=C2C4=CC=C(C=C4)F)NC5CCCC5

InChI

InChI=1S/C25H28FN7/c1-25(2,3)31-23-27-14-12-19(30-23)21-20-13-15-28-24(29-18-6-4-5-7-18)33(20)32-22(21)16-8-10-17(26)11-9-16/h8-15,18H,4-7H2,1-3H3,(H,28,29)(H,27,30,31)

InChIKey

OCTCNJSLRDMKNH-UHFFFAOYSA-N

Compound name

3-[2-(tert-butylamino)pyrimidin-4-yl]-N-cyclopentyl-2-(4-fluorophenyl)pyrazolo[1,5-c]pyrimidin-7-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]+	446.24628	207.2
[M+Na]+	468.22822	214.5
[M-H]-	444.23172	214.4
[M+NH4]+	463.27282	213.3
[M+K]+	484.20216	206.0
[M+H-H2O]+	428.23626	193.7
[M+HCOO]-	490.23720	222.7
[M+CH3COO]-	504.25285	214.4
[M+Na-2H]-	466.21367	208.3
[M]+	445.23845	205.7
[M]-	445.23955	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.24628

207.2

[M+Na]+

468.22822

214.5

[M-H]-

444.23172

214.4

[M+NH4]+

463.27282

213.3

[M+K]+

484.20216

206.0

[M+H-H2O]+

428.23626

193.7

[M+HCOO]-

490.23720

222.7

[M+CH3COO]-

504.25285

214.4

[M+Na-2H]-

466.21367

208.3

[M]+

445.23845

205.7

[M]-

445.23955

205.7

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

Schembl5453851

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe