CID 6448939

(e)-1,3-diethyl-8-(4-phenylstyryl)xanthine

Structural Information

Molecular Formula
C23H22N4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C23H22N4O2/c1-3-26-21-20(22(28)27(4-2)23(26)29)24-19(25-21)15-12-16-10-13-18(14-11-16)17-8-6-5-7-9-17/h5-15H,3-4H2,1-2H3,(H,24,25)/b15-12+
InChIKey
UCOCWPXIRSCBCY-NTCAYCPXSA-N
Compound name
1,3-diethyl-8-[(E)-2-(4-phenylphenyl)ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

386.1743 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18158 195.9
[M+Na]+ 409.16352 213.6
[M+NH4]+ 404.20812 201.4
[M+K]+ 425.13746 206.2
[M-H]- 385.16702 199.8
[M+Na-2H]- 407.14897 204.3
[M]+ 386.17375 199.6
[M]- 386.17485 199.6
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