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]+ 400.176806 200.6
[M+Na]+ 422.158748 215.8
[M-H]- 398.162254 208.9
[M+NH4]+ 417.203353 211.1
[M+K]+ 438.132688 207.0
[M+H-H2O]+ 382.166790 189.5
[M+HCOO]- 444.167731 220.2
[M+CH3COO]- 458.183381 211.6
[M+Na-2H]- 420.144196 200.7
[M]+ 399.16898142 208.7
[M]- 399.17007858 208.7
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.