CID 6448979

(e)-1,3-diethyl-8-(3-phenoxystyryl)xanthine

Structural Information

Molecular Formula
C23H22N4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC(=CC=C3)OC4=CC=CC=C4
InChI
InChI=1S/C23H22N4O3/c1-3-26-21-20(22(28)27(4-2)23(26)29)24-19(25-21)14-13-16-9-8-12-18(15-16)30-17-10-6-5-7-11-17/h5-15H,3-4H2,1-2H3,(H,24,25)/b14-13+
InChIKey
BQXHAENPWKQCCC-BUHFOSPRSA-N
Compound name
1,3-diethyl-8-[(E)-2-(3-phenoxyphenyl)ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

402.1692 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17648 199.1
[M+Na]+ 425.15842 216.3
[M+NH4]+ 420.20302 204.0
[M+K]+ 441.13236 209.4
[M-H]- 401.16192 202.6
[M+Na-2H]- 423.14387 207.0
[M]+ 402.16865 202.5
[M]- 402.16975 202.5
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