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

13
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 182.6
[M+Na]+ 363.14275 196.1
[M-H]- 339.14625 185.7
[M+NH4]+ 358.18735 194.0
[M+K]+ 379.11669 188.8
[M+H-H2O]+ 323.15079 173.1
[M+HCOO]- 385.15173 201.5
[M+CH3COO]- 399.16738 211.7
[M+Na-2H]- 361.12820 183.8
[M]+ 340.15298 188.9
[M]- 340.15408 188.9
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