CID 6448853

(e)-8-(2,4-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=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)11-14(12)27-4/h7-11H,5-6H2,1-4H3,(H,20,21)/b10-8+
InChIKey
UPYDELJMQZUSSB-CSKARUKUSA-N
Compound name
8-[(E)-2-(2,4-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 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

No literature data available for this compound.

Patent stripe

patents stripe