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]+ 399.166306 197.2
[M+Na]+ 421.148248 210.8
[M-H]- 397.151754 204.0
[M+NH4]+ 416.192853 206.8
[M+K]+ 437.122188 207.1
[M+H-H2O]+ 381.156290 188.6
[M+HCOO]- 443.157231 214.2
[M+CH3COO]- 457.172881 208.2
[M+Na-2H]- 419.133696 196.2
[M]+ 398.15848142 208.3
[M]- 398.15957858 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