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 196.2
[M+Na]+ 417.15332 208.4
[M-H]- 393.15682 198.7
[M+NH4]+ 412.19792 204.9
[M+K]+ 433.12726 200.1
[M+H-H2O]+ 377.16136 186.0
[M+HCOO]- 439.16230 214.5
[M+CH3COO]- 453.17795 221.3
[M+Na-2H]- 415.13877 196.0
[M]+ 394.16355 203.3
[M]- 394.16465 203.3
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