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 197.2
[M+Na]+ 409.16352 208.9
[M-H]- 385.16702 202.6
[M+NH4]+ 404.20812 205.7
[M+K]+ 425.13746 199.2
[M+H-H2O]+ 369.17156 185.6
[M+HCOO]- 431.17250 215.3
[M+CH3COO]- 445.18815 206.6
[M+Na-2H]- 407.14897 198.6
[M]+ 386.17375 200.5
[M]- 386.17485 200.5
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