CID 4600950

1h-imidazo(2,1-f)purine-2,4(3h,8h)-dione, 1,3-dimethyl-8-(2-hydroxyethyl)-7-(4-methylphenyl)-

Structural Information

Molecular Formula

C₁₈H₁₉N₅O₃

SMILES

CC1=CC=C(C=C1)C2=CN3C4=C(N=C3N2CCO)N(C(=O)N(C4=O)C)C

InChI

InChI=1S/C18H19N5O3/c1-11-4-6-12(7-5-11)13-10-23-14-15(19-17(23)22(13)8-9-24)20(2)18(26)21(3)16(14)25/h4-7,10,24H,8-9H2,1-3H3

InChIKey

LJHJNYLZPMBAJJ-UHFFFAOYSA-N

Compound name

6-(2-hydroxyethyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 353.1488 Da
Monoisotopic Mass: 1.8
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]+	354.156076	186.1
[M+Na]+	376.138018	201.8
[M-H]-	352.141524	190.3
[M+NH4]+	371.182623	198.5
[M+K]+	392.111958	194.6
[M+H-H2O]+	336.146060	177.2
[M+HCOO]-	398.147001	205.2
[M+CH3COO]-	412.162651	197.7
[M+Na-2H]-	374.123466	186.8
[M]+	353.14825142	195.0
[M]-	353.14934858	195.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.