CID 6448752

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

Structural Information

Molecular Formula
C21H26N4O5
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=C(C(=C3)OC)OC)OC)C
InChI
InChI=1S/C21H26N4O5/c1-7-24-19-17(20(26)25(8-2)21(24)27)23(3)16(22-19)10-9-13-11-14(28-4)18(30-6)15(12-13)29-5/h9-12H,7-8H2,1-6H3/b10-9+
InChIKey
ZUVCBMUGYDVTKR-MDZDMXLPSA-N
Compound name
1,3-diethyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

414.1903 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.19758 202.7
[M+Na]+ 437.17952 218.0
[M+NH4]+ 432.22412 206.0
[M+K]+ 453.15346 213.4
[M-H]- 413.18302 203.2
[M+Na-2H]- 435.16497 206.0
[M]+ 414.18975 204.9
[M]- 414.19085 204.9
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