CID 6448972

(e)-1,3-diallyl-8-(3,4-dimethoxystyryl)xanthine

Structural Information

Molecular Formula
C21H22N4O4
SMILES
COC1=C(C=C(C=C1)/C=C/C2=NC3=C(N2)C(=O)N(C(=O)N3CC=C)CC=C)OC
InChI
InChI=1S/C21H22N4O4/c1-5-11-24-19-18(20(26)25(12-6-2)21(24)27)22-17(23-19)10-8-14-7-9-15(28-3)16(13-14)29-4/h5-10,13H,1-2,11-12H2,3-4H3,(H,22,23)/b10-8+
InChIKey
CPKFTMZBSCSJGD-CSKARUKUSA-N
Compound name
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-bis(prop-2-enyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

394.1641 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.17138 197.0
[M+Na]+ 417.15332 211.6
[M+NH4]+ 412.19792 200.0
[M+K]+ 433.12726 206.2
[M-H]- 393.15682 196.7
[M+Na-2H]- 415.13877 200.5
[M]+ 394.16355 198.7
[M]- 394.16465 198.7
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