CID 6448940

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

Structural Information

Molecular Formula
C24H24N4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC=C(C=C3)C4=CC=CC=C4)C
InChI
InChI=1S/C24H24N4O2/c1-4-27-22-21(23(29)28(5-2)24(27)30)26(3)20(25-22)16-13-17-11-14-19(15-12-17)18-9-7-6-8-10-18/h6-16H,4-5H2,1-3H3/b16-13+
InChIKey
CSDVLHMHADWIGZ-DTQAZKPQSA-N
Compound name
1,3-diethyl-7-methyl-8-[(E)-2-(4-phenylphenyl)ethenyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

400.1899 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.19718 202.2
[M+Na]+ 423.17912 214.7
[M-H]- 399.18262 209.0
[M+NH4]+ 418.22372 211.0
[M+K]+ 439.15306 205.5
[M+H-H2O]+ 383.18716 190.1
[M+HCOO]- 445.18810 221.3
[M+CH3COO]- 459.20375 212.0
[M+Na-2H]- 421.16457 202.5
[M]+ 400.18935 207.9
[M]- 400.19045 207.9
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