CID 131584

Kfm 19

Structural Information

Molecular Formula

C₁₆H₂₂N₄O₃

SMILES

CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCC(=O)C3

InChI

InChI=1S/C16H22N4O3/c1-3-7-19-14-12(15(22)20(8-4-2)16(19)23)17-13(18-14)10-5-6-11(21)9-10/h10H,3-9H2,1-2H3,(H,17,18)

InChIKey

RUHGOZFOVBMWOO-UHFFFAOYSA-N

Compound name

8-(3-oxocyclopentyl)-1,3-dipropyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 389
Patents: 318.1692 Da
Monoisotopic Mass: 2.2
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]+	319.17648	176.1
[M+Na]+	341.15842	187.9
[M+NH4]+	336.20302	180.7
[M+K]+	357.13236	186.1
[M-H]-	317.16192	175.6
[M+Na-2H]-	339.14387	178.3
[M]+	318.16865	177.2
[M]-	318.16975	177.2

Literature stripe

literature stripe

Patent stripe

patents stripe