PubChemLite - Chembl585153 (C31H38N8)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=NC=CC(=C2)C3=C4N=C(N=C(N4N=C3C5=CC=CC=C5)NC6CCCC6)NC7CCCC7

InChI

InChI=1S/C31H38N8/c1-2-10-21(11-3-1)28-27(22-18-19-32-26(20-22)33-23-12-4-5-13-23)29-36-30(34-24-14-6-7-15-24)37-31(39(29)38-28)35-25-16-8-9-17-25/h1-3,10-11,18-20,23-25H,4-9,12-17H2,(H,32,33)(H2,34,35,36,37)

InChIKey

AIYBJGKYTFEFTA-UHFFFAOYSA-N

Compound name

2-N,4-N-dicyclopentyl-8-[2-(cyclopentylamino)pyridin-4-yl]-7-phenylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

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]+	523.32924	204.0
[M+Na]+	545.31118	204.9
[M-H]-	521.31468	218.2
[M+NH4]+	540.35578	209.0
[M+K]+	561.28512	198.0
[M+H-H2O]+	505.31922	191.1
[M+HCOO]-	567.32016	220.3
[M+CH3COO]-	581.33581	209.8
[M+Na-2H]-	543.29663	198.1
[M]+	522.32141	198.0
[M]-	522.32251	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.32924

204.0

[M+Na]+

545.31118

204.9

[M-H]-

521.31468

218.2

[M+NH4]+

540.35578

209.0

[M+K]+

561.28512

198.0

[M+H-H2O]+

505.31922

191.1

[M+HCOO]-

567.32016

220.3

[M+CH3COO]-

581.33581

209.8

[M+Na-2H]-

543.29663

198.1

[M]+

522.32141

198.0

[M]-

522.32251

198.0

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

Chembl585153

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe