CID 6448946

155272-00-7

Structural Information

Molecular Formula
C20H22N4O5
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC4=C(C(=C3)OC)OCO4)C
InChI
InChI=1S/C20H22N4O5/c1-5-23-18-16(19(25)24(6-2)20(23)26)22(3)15(21-18)8-7-12-9-13(27-4)17-14(10-12)28-11-29-17/h7-10H,5-6,11H2,1-4H3/b8-7+
InChIKey
SIWPOSYYZOQAMH-BQYQJAHWSA-N
Compound name
1,3-diethyl-8-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

398.15903 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.16631 195.5
[M+Na]+ 421.14825 210.5
[M+NH4]+ 416.19285 199.8
[M+K]+ 437.12219 208.9
[M-H]- 397.15175 198.7
[M+Na-2H]- 419.13370 196.8
[M]+ 398.15848 198.5
[M]- 398.15958 198.5
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