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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.15608 186.1
[M+Na]+ 376.13802 201.8
[M-H]- 352.14152 190.3
[M+NH4]+ 371.18262 198.5
[M+K]+ 392.11196 194.6
[M+H-H2O]+ 336.14606 177.2
[M+HCOO]- 398.14700 205.2
[M+CH3COO]- 412.16265 197.7
[M+Na-2H]- 374.12347 186.8
[M]+ 353.14825 195.0
[M]- 353.14935 195.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.