CID 5461879

Cpfpx

Structural Information

Molecular Formula

C₁₆H₂₃FN₄O₂

SMILES

CCCN1C(=O)C2=C(N=C(N2)C3CCCC3)N(C1=O)CCC[18F]

InChI

InChI=1S/C16H23FN4O2/c1-2-9-21-15(22)12-14(20(16(21)23)10-5-8-17)19-13(18-12)11-6-3-4-7-11/h11H,2-10H2,1H3,(H,18,19)/i17-1

InChIKey

GGGMDKJPUXTDAW-SJPDSGJFSA-N

Compound name

8-cyclopentyl-3-(3-(18F)fluoranylpropyl)-1-propyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 30
References: 42
Patents: 321.18304 Da
Monoisotopic Mass: 3.8
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]+	322.19032	175.5
[M+Na]+	344.17226	185.7
[M-H]-	320.17576	176.1
[M+NH4]+	339.21686	188.9
[M+K]+	360.14620	179.4
[M+H-H2O]+	304.18030	165.6
[M+HCOO]-	366.18124	191.9
[M+CH3COO]-	380.19689	205.7
[M+Na-2H]-	342.15771	173.8
[M]+	321.18249	176.8
[M]-	321.18359	176.8

Literature stripe

literature stripe

Patent stripe

patents stripe