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

30
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 197.2
[M+Na]+ 421.14825 210.8
[M-H]- 397.15175 204.0
[M+NH4]+ 416.19285 206.8
[M+K]+ 437.12219 207.1
[M+H-H2O]+ 381.15629 188.6
[M+HCOO]- 443.15723 214.2
[M+CH3COO]- 457.17288 208.2
[M+Na-2H]- 419.13370 196.2
[M]+ 398.15848 208.3
[M]- 398.15958 208.3
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