CID 6448870

155271-24-2

Structural Information

Molecular Formula
C18H20N4O4
SMILES
CC1=C(C=CC(=C1OC)/C=C/C2=NC3=C(N2)C(=O)N(C(=O)N3C)C)OC
InChI
InChI=1S/C18H20N4O4/c1-10-12(25-4)8-6-11(15(10)26-5)7-9-13-19-14-16(20-13)21(2)18(24)22(3)17(14)23/h6-9H,1-5H3,(H,19,20)/b9-7+
InChIKey
KPQRKNLALMDFBS-VQHVLOKHSA-N
Compound name
8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

356.14847 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.155746 185.5
[M+Na]+ 379.137688 199.6
[M-H]- 355.141194 189.0
[M+NH4]+ 374.182293 196.4
[M+K]+ 395.111628 193.1
[M+H-H2O]+ 339.145730 176.2
[M+HCOO]- 401.146671 204.5
[M+CH3COO]- 415.162321 215.3
[M+Na-2H]- 377.123136 186.1
[M]+ 356.14792142 193.6
[M]- 356.14901858 193.6
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