CID 6448851

1h-purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,3-dimethoxyphenyl)ethenyl)-, (e)-

Structural Information

Molecular Formula
C19H22N4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=C(C(=CC=C3)OC)OC
InChI
InChI=1S/C19H22N4O4/c1-5-22-17-15(18(24)23(6-2)19(22)25)20-14(21-17)11-10-12-8-7-9-13(26-3)16(12)27-4/h7-11H,5-6H2,1-4H3,(H,20,21)/b11-10+
InChIKey
MRNDQCIUJNNUOQ-ZHACJKMWSA-N
Compound name
8-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

370.1641 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.171376 189.6
[M+Na]+ 393.153318 202.3
[M-H]- 369.156824 192.5
[M+NH4]+ 388.197923 199.5
[M+K]+ 409.127258 195.5
[M+H-H2O]+ 353.161360 179.7
[M+HCOO]- 415.162301 208.2
[M+CH3COO]- 429.177951 216.8
[M+Na-2H]- 391.138766 190.4
[M]+ 370.16355142 197.5
[M]- 370.16464858 197.5
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