CID 6448887

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

Structural Information

Molecular Formula
C20H24N4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OC)C)C
InChI
InChI=1S/C20H24N4O3/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(4)16(21-18)11-9-14-8-10-15(27-5)13(3)12-14/h8-12H,6-7H2,1-5H3/b11-9+
InChIKey
ZHKNLTWDTOQZMQ-PKNBQFBNSA-N
Compound name
1,3-diethyl-8-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

368.18484 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.19212 191.5
[M+Na]+ 391.17406 207.7
[M+NH4]+ 386.21866 196.2
[M+K]+ 407.14800 202.0
[M-H]- 367.17756 192.9
[M+Na-2H]- 389.15951 196.2
[M]+ 368.18429 194.2
[M]- 368.18539 194.2
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