CID 6445788

155270-98-7

Structural Information

Molecular Formula
C19H22N4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C19H22N4O4/c1-5-22-17-16(18(24)23(6-2)19(22)25)20-15(21-17)10-8-12-7-9-13(26-3)14(11-12)27-4/h7-11H,5-6H2,1-4H3,(H,20,21)/b10-8+
InChIKey
IZFYJVITWLNDJA-CSKARUKUSA-N
Compound name
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

370.1641 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.17138 189.6
[M+Na]+ 393.15332 202.3
[M-H]- 369.15682 192.5
[M+NH4]+ 388.19792 199.5
[M+K]+ 409.12726 195.5
[M+H-H2O]+ 353.16136 179.7
[M+HCOO]- 415.16230 208.2
[M+CH3COO]- 429.17795 216.8
[M+Na-2H]- 391.13877 190.4
[M]+ 370.16355 197.5
[M]- 370.16465 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

literature stripe

Patent stripe

patents stripe