CID 6448876

(e)-1,3-diethyl-8-(4-propoxystyryl)xanthine

Structural Information

Molecular Formula
C20H24N4O3
SMILES
CCCOC1=CC=C(C=C1)/C=C/C2=NC3=C(N2)C(=O)N(C(=O)N3CC)CC
InChI
InChI=1S/C20H24N4O3/c1-4-13-27-15-10-7-14(8-11-15)9-12-16-21-17-18(22-16)23(5-2)20(26)24(6-3)19(17)25/h7-12H,4-6,13H2,1-3H3,(H,21,22)/b12-9+
InChIKey
HIPBKGNBKRRCET-FMIVXFBMSA-N
Compound name
1,3-diethyl-8-[(E)-2-(4-propoxyphenyl)ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

368.18484 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.19212 191.0
[M+Na]+ 391.17406 202.6
[M-H]- 367.17756 193.3
[M+NH4]+ 386.21866 200.9
[M+K]+ 407.14800 194.9
[M+H-H2O]+ 351.18210 180.8
[M+HCOO]- 413.18304 209.2
[M+CH3COO]- 427.19869 216.2
[M+Na-2H]- 389.15951 191.9
[M]+ 368.18429 197.5
[M]- 368.18539 197.5
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