CID 6448605

(e)-1,3-diallyl-7-methyl-8-(3,4,5-trimethoxystyryl)xanthine

Structural Information

Molecular Formula
C23H26N4O5
SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2CC=C)CC=C)/C=C/C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C23H26N4O5/c1-7-11-26-21-19(22(28)27(12-8-2)23(26)29)25(3)18(24-21)10-9-15-13-16(30-4)20(32-6)17(14-15)31-5/h7-10,13-14H,1-2,11-12H2,3-6H3/b10-9+
InChIKey
PKXGLVDAOOCYSL-MDZDMXLPSA-N
Compound name
7-methyl-1,3-bis(prop-2-enyl)-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

27
Patents

438.1903 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.19758 207.0
[M+Na]+ 461.17952 220.1
[M-H]- 437.18302 211.2
[M+NH4]+ 456.22412 215.0
[M+K]+ 477.15346 213.1
[M+H-H2O]+ 421.18756 196.6
[M+HCOO]- 483.18850 226.1
[M+CH3COO]- 497.20415 234.1
[M+Na-2H]- 459.16497 205.0
[M]+ 438.18975 218.8
[M]- 438.19085 218.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe