CID 6448875

(e)-8-(4-ethoxystyryl)-1,3-diethyl-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)OCC)C
InChI
InChI=1S/C20H24N4O3/c1-5-23-18-17(19(25)24(6-2)20(23)26)22(4)16(21-18)13-10-14-8-11-15(12-9-14)27-7-3/h8-13H,5-7H2,1-4H3/b13-10+
InChIKey
NFTRCEYCKWZRHF-JLHYYAGUSA-N
Compound name
8-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
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 190.9
[M+Na]+ 391.17406 203.9
[M-H]- 367.17756 194.8
[M+NH4]+ 386.21866 201.7
[M+K]+ 407.14800 196.9
[M+H-H2O]+ 351.18210 180.6
[M+HCOO]- 413.18304 210.5
[M+CH3COO]- 427.19869 219.8
[M+Na-2H]- 389.15951 191.4
[M]+ 368.18429 199.6
[M]- 368.18539 199.6
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