CID 135665343

(e)-1,3-diethyl-8-(4-hydroxystyryl)-7-methylxanthine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

340.15353 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.16081 182.7
[M+Na]+ 363.14275 198.4
[M+NH4]+ 358.18735 187.4
[M+K]+ 379.11669 193.3
[M-H]- 339.14625 183.5
[M+Na-2H]- 361.12820 187.6
[M]+ 340.15298 185.1
[M]- 340.15408 185.1
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