CID 6448978

155814-34-9

Structural Information

Molecular Formula
C19H22N4O3
SMILES
CC1=CC(=C(C=C1OC)C)/C=C/C2=NC3=C(N2C)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C19H22N4O3/c1-11-10-14(26-6)12(2)9-13(11)7-8-15-20-17-16(21(15)3)18(24)23(5)19(25)22(17)4/h7-10H,1-6H3/b8-7+
InChIKey
HYJNXAOWTWJLMD-BQYQJAHWSA-N
Compound name
8-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

354.1692 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.176476 186.6
[M+Na]+ 377.158418 201.8
[M-H]- 353.161924 191.6
[M+NH4]+ 372.203023 198.6
[M+K]+ 393.132358 195.2
[M+H-H2O]+ 337.166460 177.3
[M+HCOO]- 399.167401 206.5
[M+CH3COO]- 413.183051 219.5
[M+Na-2H]- 375.143866 186.3
[M]+ 354.16865142 195.8
[M]- 354.16974858 195.8
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