CID 6448973

(e)-1,3-diallyl-8-(3,4-dimethoxystyryl)-7-methylxanthine

Structural Information

Molecular Formula
C22H24N4O4
SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2CC=C)CC=C)/C=C/C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C22H24N4O4/c1-6-12-25-20-19(21(27)26(13-7-2)22(25)28)24(3)18(23-20)11-9-15-8-10-16(29-4)17(14-15)30-5/h6-11,14H,1-2,12-13H2,3-5H3/b11-9+
InChIKey
MAOSHAJGFFNTGN-PKNBQFBNSA-N
Compound name
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-bis(prop-2-enyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

408.17975 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.18703 200.1
[M+Na]+ 431.16897 213.3
[M-H]- 407.17247 204.1
[M+NH4]+ 426.21357 209.2
[M+K]+ 447.14291 205.5
[M+H-H2O]+ 391.17701 189.8
[M+HCOO]- 453.17795 219.5
[M+CH3COO]- 467.19360 227.7
[M+Na-2H]- 429.15442 199.1
[M]+ 408.17920 209.8
[M]- 408.18030 209.8
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