CID 128535

Hydroxypropentofylline

Structural Information

Molecular Formula

C₁₅H₂₂N₄O₄

SMILES

CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)C)O

InChI

InChI=1S/C15H22N4O4/c1-10(20)6-4-5-7-19-14(22)12-13(17(3)15(19)23)16-9-18(12)8-11(2)21/h9,11,21H,4-8H2,1-3H3

InChIKey

HNFYOKRWFUQBIE-UHFFFAOYSA-N

Compound name

7-(2-hydroxypropyl)-3-methyl-1-(5-oxohexyl)purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 322.1641 Da
Monoisotopic Mass: -0.4
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]+	323.17138	174.5
[M+Na]+	345.15332	185.5
[M-H]-	321.15682	173.8
[M+NH4]+	340.19792	186.3
[M+K]+	361.12726	181.3
[M+H-H2O]+	305.16136	166.3
[M+HCOO]-	367.16230	191.5
[M+CH3COO]-	381.17795	208.8
[M+Na-2H]-	343.13877	174.7
[M]+	322.16355	182.0
[M]-	322.16465	182.0

Literature stripe

literature stripe

Patent stripe

patents stripe