CID 5379728

(e)-8-(3,5-dimethoxystyryl)-1,3-dipropylxanthine

Structural Information

Molecular Formula
C21H26N4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)/C=C/C3=CC(=CC(=C3)OC)OC
InChI
InChI=1S/C21H26N4O4/c1-5-9-24-19-18(20(26)25(10-6-2)21(24)27)22-17(23-19)8-7-14-11-15(28-3)13-16(12-14)29-4/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,22,23)/b8-7+
InChIKey
IFYQMQURNXKFLL-BQYQJAHWSA-N
Compound name
8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

398.1954 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.20268 199.1
[M+Na]+ 421.18462 213.6
[M+NH4]+ 416.22922 202.6
[M+K]+ 437.15856 208.4
[M-H]- 397.18812 199.3
[M+Na-2H]- 419.17007 202.7
[M]+ 398.19485 201.0
[M]- 398.19595 201.0
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