CID 6448607

(e)-1,3-dibutyl-7-methyl-8-(3,4,5-trimethoxystyryl)xanthine

Structural Information

Molecular Formula
C25H34N4O5
SMILES
CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C(=N2)/C=C/C3=CC(=C(C(=C3)OC)OC)OC)C
InChI
InChI=1S/C25H34N4O5/c1-7-9-13-28-23-21(24(30)29(25(28)31)14-10-8-2)27(3)20(26-23)12-11-17-15-18(32-4)22(34-6)19(16-17)33-5/h11-12,15-16H,7-10,13-14H2,1-6H3/b12-11+
InChIKey
IESVYUIVHGVRBK-VAWYXSNFSA-N
Compound name
1,3-dibutyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

470.25293 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.26021 220.1
[M+Na]+ 493.24215 234.5
[M+NH4]+ 488.28675 222.7
[M+K]+ 509.21609 229.0
[M-H]- 469.24565 220.4
[M+Na-2H]- 491.22760 222.3
[M]+ 470.25238 222.1
[M]- 470.25348 222.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe