CID 6448950

(e)-8-(4-benzyloxystyryl)-1,3-diethyl-7-methylxanthine

Structural Information

Molecular Formula
C25H26N4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC=C(C=C3)OCC4=CC=CC=C4)C
InChI
InChI=1S/C25H26N4O3/c1-4-28-23-22(24(30)29(5-2)25(28)31)27(3)21(26-23)16-13-18-11-14-20(15-12-18)32-17-19-9-7-6-8-10-19/h6-16H,4-5,17H2,1-3H3/b16-13+
InChIKey
UORBOSGJHMUVHM-DTQAZKPQSA-N
Compound name
1,3-diethyl-7-methyl-8-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

430.2005 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.20778 209.3
[M+Na]+ 453.18972 220.9
[M-H]- 429.19322 216.0
[M+NH4]+ 448.23432 216.7
[M+K]+ 469.16366 212.4
[M+H-H2O]+ 413.19776 196.9
[M+HCOO]- 475.19870 228.1
[M+CH3COO]- 489.21435 218.5
[M+Na-2H]- 451.17517 209.2
[M]+ 430.19995 216.6
[M]- 430.20105 216.6
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