CID 11617054

Luf-5962

Structural Information

Molecular Formula

C₂₂H₂₀N₄

SMILES

C1CCC(C1)C2=NC3=NC(=NC(=C3N2)C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C22H20N4/c1-3-9-15(10-4-1)18-19-22(26-21(24-19)17-13-7-8-14-17)25-20(23-18)16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,13-14H2,(H,23,24,25,26)

InChIKey

NDJOQVVSPLVIDN-UHFFFAOYSA-N

Compound name

8-cyclopentyl-2,6-diphenyl-7H-purine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 340.1688 Da
Monoisotopic Mass: 5.1
XlogP (predicted)

Profile

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]+	341.176076	180.1
[M+Na]+	363.158018	188.2
[M-H]-	339.161524	187.7
[M+NH4]+	358.202623	191.1
[M+K]+	379.131958	179.5
[M+H-H2O]+	323.166060	168.2
[M+HCOO]-	385.167001	197.2
[M+CH3COO]-	399.182651	189.5
[M+Na-2H]-	361.143466	181.2
[M]+	340.16825142	177.1
[M]-	340.16934858	177.1

Literature stripe

literature stripe

Patent stripe

patents stripe