CID 6448972

155814-27-0

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

5
Patents

394.1641 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.171376 196.2
[M+Na]+ 417.153318 208.4
[M-H]- 393.156824 198.7
[M+NH4]+ 412.197923 204.9
[M+K]+ 433.127258 200.1
[M+H-H2O]+ 377.161360 186.0
[M+HCOO]- 439.162301 214.5
[M+CH3COO]- 453.177951 221.3
[M+Na-2H]- 415.138766 196.0
[M]+ 394.16355142 203.3
[M]- 394.16464858 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