CID 6448866

Kf21213

Structural Information

Molecular Formula
C19H22N4O3
SMILES
CC1=C(C=CC(=C1C)OC)/C=C/C2=NC3=C(N2C)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C19H22N4O3/c1-11-12(2)14(26-6)9-7-13(11)8-10-15-20-17-16(21(15)3)18(24)23(5)19(25)22(17)4/h7-10H,1-6H3/b10-8+
InChIKey
SDHWMROLJYZHCX-CSKARUKUSA-N
Compound name
8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

354.1692 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.17648 186.6
[M+Na]+ 377.15842 201.8
[M-H]- 353.16192 191.6
[M+NH4]+ 372.20302 198.6
[M+K]+ 393.13236 195.2
[M+H-H2O]+ 337.16646 177.3
[M+HCOO]- 399.16740 206.5
[M+CH3COO]- 413.18305 219.5
[M+Na-2H]- 375.14387 186.3
[M]+ 354.16865 195.8
[M]- 354.16975 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

literature stripe

Patent stripe

patents stripe