CID 4323223

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

Structural Information

Molecular Formula
C23H21N5O2
SMILES
CC1=CC=C(C=C1)C2=CN3C4=C(N=C3N2CC5=CC=CC=C5)N(C(=O)N(C4=O)C)C
InChI
InChI=1S/C23H21N5O2/c1-15-9-11-17(12-10-15)18-14-28-19-20(25(2)23(30)26(3)21(19)29)24-22(28)27(18)13-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3
InChIKey
QEUHHQQQTACJJZ-UHFFFAOYSA-N
Compound name
6-benzyl-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

399.16953 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.17681 197.7
[M+Na]+ 422.15875 217.1
[M+NH4]+ 417.20335 204.1
[M+K]+ 438.13269 212.0
[M-H]- 398.16225 202.5
[M+Na-2H]- 420.14420 206.1
[M]+ 399.16898 202.1
[M]- 399.17008 202.1
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.