CID 6448851

(e)-8-(2,3-dimethoxystyryl)-1,3-diethylxanthine

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

11
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 190.3
[M+Na]+ 393.15332 205.2
[M+NH4]+ 388.19792 194.2
[M+K]+ 409.12726 200.5
[M-H]- 369.15682 190.6
[M+Na-2H]- 391.13877 194.5
[M]+ 370.16355 192.3
[M]- 370.16465 192.3
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