CID 6448873

(e)-8-(2,5-dimethylstyryl)-1,3-diethyl-7-methylxanthine

Structural Information

Molecular Formula
C20H24N4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=C(C=CC(=C3)C)C)C
InChI
InChI=1S/C20H24N4O2/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(5)16(21-18)11-10-15-12-13(3)8-9-14(15)4/h8-12H,6-7H2,1-5H3/b11-10+
InChIKey
NHYDMTSWVYYMOZ-ZHACJKMWSA-N
Compound name
8-[(E)-2-(2,5-dimethylphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

352.1899 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.19718 188.3
[M+Na]+ 375.17912 205.0
[M+NH4]+ 370.22372 193.6
[M+K]+ 391.15306 198.8
[M-H]- 351.18262 190.1
[M+Na-2H]- 373.16457 193.5
[M]+ 352.18935 191.3
[M]- 352.19045 191.3
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