CID 6448872

1h-purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,5-dimethylphenyl)ethenyl)-, (e)-, hydrate (2:1)

Structural Information

Molecular Formula
C19H22N4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=C(C=CC(=C3)C)C
InChI
InChI=1S/C19H22N4O2/c1-5-22-17-16(18(24)23(6-2)19(22)25)20-15(21-17)10-9-14-11-12(3)7-8-13(14)4/h7-11H,5-6H2,1-4H3,(H,20,21)/b10-9+
InChIKey
YSMHNOXOHFXVFM-MDZDMXLPSA-N
Compound name
8-[(E)-2-(2,5-dimethylphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

338.1743 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.181576 184.3
[M+Na]+ 361.163518 197.6
[M-H]- 337.167024 187.1
[M+NH4]+ 356.208123 195.8
[M+K]+ 377.137458 189.3
[M+H-H2O]+ 321.171560 174.7
[M+HCOO]- 383.172501 202.6
[M+CH3COO]- 397.188151 212.4
[M+Na-2H]- 359.148966 184.8
[M]+ 338.17375142 189.5
[M]- 338.17484858 189.5
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

patents stripe