CID 6448973

155814-28-1

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

5
Patents

408.17975 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.187026 200.1
[M+Na]+ 431.168968 213.3
[M-H]- 407.172474 204.1
[M+NH4]+ 426.213573 209.2
[M+K]+ 447.142908 205.5
[M+H-H2O]+ 391.177010 189.8
[M+HCOO]- 453.177951 219.5
[M+CH3COO]- 467.193601 227.7
[M+Na-2H]- 429.154416 199.1
[M]+ 408.17920142 209.8
[M]- 408.18029858 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