PubChemLite - Chembl571151 (C25H28N8)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=NC=CC(=N2)C3=C4N=CN=C(N4N=C3C5=CC=CC=C5)NC6CCCC6

InChI

InChI=1S/C25H28N8/c1-2-8-17(9-3-1)22-21(20-14-15-26-24(31-20)29-18-10-4-5-11-18)23-27-16-28-25(33(23)32-22)30-19-12-6-7-13-19/h1-3,8-9,14-16,18-19H,4-7,10-13H2,(H,26,29,31)(H,27,28,30)

InChIKey

ZBFKMSZBOHPOEG-UHFFFAOYSA-N

Compound name

N-cyclopentyl-8-[2-(cyclopentylamino)pyrimidin-4-yl]-7-phenylpyrazolo[1,5-a][1,3,5]triazin-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]+	441.25096	194.3
[M+Na]+	463.23290	199.2
[M-H]-	439.23640	204.3
[M+NH4]+	458.27750	200.0
[M+K]+	479.20684	191.4
[M+H-H2O]+	423.24094	180.5
[M+HCOO]-	485.24188	210.7
[M+CH3COO]-	499.25753	201.4
[M+Na-2H]-	461.21835	192.9
[M]+	440.24313	190.5
[M]-	440.24423	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.25096

194.3

[M+Na]+

463.23290

199.2

[M-H]-

439.23640

204.3

[M+NH4]+

458.27750

200.0

[M+K]+

479.20684

191.4

[M+H-H2O]+

423.24094

180.5

[M+HCOO]-

485.24188

210.7

[M+CH3COO]-

499.25753

201.4

[M+Na-2H]-

461.21835

192.9

[M]+

440.24313

190.5

[M]-

440.24423

190.5

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

Chembl571151

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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