CID 6448883

(e)-1,3-diethyl-7-methyl-8-(4-methylstyryl)xanthine

Structural Information

Molecular Formula
C19H22N4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC=C(C=C3)C)C
InChI
InChI=1S/C19H22N4O2/c1-5-22-17-16(18(24)23(6-2)19(22)25)21(4)15(20-17)12-11-14-9-7-13(3)8-10-14/h7-12H,5-6H2,1-4H3/b12-11+
InChIKey
GHKZDAHNLIZOBJ-VAWYXSNFSA-N
Compound name
1,3-diethyl-7-methyl-8-[(E)-2-(4-methylphenyl)ethenyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

338.1743 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.18158 183.3
[M+Na]+ 361.16352 199.8
[M+NH4]+ 356.20812 188.7
[M+K]+ 377.13746 193.6
[M-H]- 337.16702 185.0
[M+Na-2H]- 359.14897 189.0
[M]+ 338.17375 186.1
[M]- 338.17485 186.1
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

patents stripe