CID 6448911

1h-purine-2,6-dione, 3,7-dihydro-1,3-diethyl-7-methyl-8-(1-methyl-2-phenylethenyl)-, (e)-

Structural Information

Molecular Formula
C19H22N4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C(=C/C3=CC=CC=C3)/C)C
InChI
InChI=1S/C19H22N4O2/c1-5-22-17-15(18(24)23(6-2)19(22)25)21(4)16(20-17)13(3)12-14-10-8-7-9-11-14/h7-12H,5-6H2,1-4H3/b13-12+
InChIKey
VSGRBAWAFOQLMA-OUKQBFOZSA-N
Compound name
1,3-diethyl-7-methyl-8-[(E)-1-phenylprop-1-en-2-yl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

338.1743 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.181576 182.8
[M+Na]+ 361.163518 195.3
[M-H]- 337.167024 186.7
[M+NH4]+ 356.208123 194.7
[M+K]+ 377.137458 188.4
[M+H-H2O]+ 321.171560 172.9
[M+HCOO]- 383.172501 201.7
[M+CH3COO]- 397.188151 214.3
[M+Na-2H]- 359.148966 183.5
[M]+ 338.17375142 188.9
[M]- 338.17484858 188.9
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