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 207.1
[M+Na]+ 441.18972 218.7
[M-H]- 417.19322 210.1
[M+NH4]+ 436.23432 215.6
[M+K]+ 457.16366 209.7
[M+H-H2O]+ 401.19776 195.9
[M+HCOO]- 463.19870 223.2
[M+CH3COO]- 477.21435 215.7
[M+Na-2H]- 439.17517 207.7
[M]+ 418.19995 213.7
[M]- 418.20105 213.7
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