CID 6448814

(e)-8-(4-butoxystyryl)-1,3-dipropylxanthine

Structural Information

Molecular Formula
C23H30N4O3
SMILES
CCCCOC1=CC=C(C=C1)/C=C/C2=NC3=C(N2)C(=O)N(C(=O)N3CCC)CCC
InChI
InChI=1S/C23H30N4O3/c1-4-7-16-30-18-11-8-17(9-12-18)10-13-19-24-20-21(25-19)26(14-5-2)23(29)27(15-6-3)22(20)28/h8-13H,4-7,14-16H2,1-3H3,(H,24,25)/b13-10+
InChIKey
VZSHSGUGDOHEHZ-JLHYYAGUSA-N
Compound name
8-[(E)-2-(4-butoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

410.23178 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.23906 204.3
[M+Na]+ 433.22100 218.5
[M+NH4]+ 428.26560 208.0
[M+K]+ 449.19494 212.1
[M-H]- 409.22450 204.8
[M+Na-2H]- 431.20645 208.1
[M]+ 410.23123 206.2
[M]- 410.23233 206.2
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