CID 6448812

(e)-8-(2-(4-methoxynaphthyl)vinyl)-1,3-dipropylxanthine

Structural Information

Molecular Formula
C24H26N4O3
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)/C=C/C3=CC=C(C4=CC=CC=C34)OC
InChI
InChI=1S/C24H26N4O3/c1-4-14-27-22-21(23(29)28(15-5-2)24(27)30)25-20(26-22)13-11-16-10-12-19(31-3)18-9-7-6-8-17(16)18/h6-13H,4-5,14-15H2,1-3H3,(H,25,26)/b13-11+
InChIKey
GZNBFFZICHQUIV-ACCUITESSA-N
Compound name
8-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

418.2005 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.20778 205.9
[M+Na]+ 441.18972 222.3
[M+NH4]+ 436.23432 210.8
[M+K]+ 457.16366 215.2
[M-H]- 417.19322 207.8
[M+Na-2H]- 439.17517 210.5
[M]+ 418.19995 208.7
[M]- 418.20105 208.7
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