CID 6448862

(e)-1,3-diethyl-8-(2,4-dimethoxy-3-methylstyryl)-7-methylxanthine

Structural Information

Molecular Formula
C21H26N4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=C(C(=C(C=C3)OC)C)OC)C
InChI
InChI=1S/C21H26N4O4/c1-7-24-19-17(20(26)25(8-2)21(24)27)23(4)16(22-19)12-10-14-9-11-15(28-5)13(3)18(14)29-6/h9-12H,7-8H2,1-6H3/b12-10+
InChIKey
JZBGORFEKBLOPF-ZRDIBKRKSA-N
Compound name
8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

398.1954 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.20268 198.3
[M+Na]+ 421.18462 212.2
[M-H]- 397.18812 202.9
[M+NH4]+ 416.22922 208.4
[M+K]+ 437.15856 205.9
[M+H-H2O]+ 381.19266 188.4
[M+HCOO]- 443.19360 217.6
[M+CH3COO]- 457.20925 227.5
[M+Na-2H]- 419.17007 197.1
[M]+ 398.19485 209.5
[M]- 398.19595 209.5
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