CID 6448884

(e)-1,3-diethyl-8-(2-methoxystyryl)xanthine

Structural Information

Molecular Formula
C18H20N4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC=CC=C3OC
InChI
InChI=1S/C18H20N4O3/c1-4-21-16-15(17(23)22(5-2)18(21)24)19-14(20-16)11-10-12-8-6-7-9-13(12)25-3/h6-11H,4-5H2,1-3H3,(H,19,20)/b11-10+
InChIKey
AXWPZCCFPAIGJV-ZHACJKMWSA-N
Compound name
1,3-diethyl-8-[(E)-2-(2-methoxyphenyl)ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

340.15353 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.16081 182.1
[M+Na]+ 363.14275 197.5
[M+NH4]+ 358.18735 186.8
[M+K]+ 379.11669 192.2
[M-H]- 339.14625 182.9
[M+Na-2H]- 361.12820 187.3
[M]+ 340.15298 184.4
[M]- 340.15408 184.4
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