CID 6448911

(e)-1,3-diethyl-7-methyl-8-(alpha-methylstyryl)xanthine

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

7
Patents

338.1743 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.18158 182.0
[M+Na]+ 361.16352 197.8
[M+NH4]+ 356.20812 187.3
[M+K]+ 377.13746 192.4
[M-H]- 337.16702 183.5
[M+Na-2H]- 359.14897 187.8
[M]+ 338.17375 184.6
[M]- 338.17485 184.6
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