CID 6448877

(e)-1,3-diethyl-7-methyl-8-(4-propoxystyryl)xanthine

Structural Information

Molecular Formula
C21H26N4O3
SMILES
CCCOC1=CC=C(C=C1)/C=C/C2=NC3=C(N2C)C(=O)N(C(=O)N3CC)CC
InChI
InChI=1S/C21H26N4O3/c1-5-14-28-16-11-8-15(9-12-16)10-13-17-22-19-18(23(17)4)20(26)25(7-3)21(27)24(19)6-2/h8-13H,5-7,14H2,1-4H3/b13-10+
InChIKey
DXJUOFIXNGIKFE-JLHYYAGUSA-N
Compound name
1,3-diethyl-7-methyl-8-[(E)-2-(4-propoxyphenyl)ethenyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

382.2005 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.20778 195.3
[M+Na]+ 405.18972 210.9
[M+NH4]+ 400.23432 199.8
[M+K]+ 421.16366 204.9
[M-H]- 381.19322 196.5
[M+Na-2H]- 403.17517 200.1
[M]+ 382.19995 197.8
[M]- 382.20105 197.8
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