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 199.9
[M+Na]+ 425.15842 211.2
[M-H]- 401.16192 205.3
[M+NH4]+ 420.20302 207.5
[M+K]+ 441.13236 202.3
[M+H-H2O]+ 385.16646 188.0
[M+HCOO]- 447.16740 218.1
[M+CH3COO]- 461.18305 209.1
[M+Na-2H]- 423.14387 201.3
[M]+ 402.16865 204.5
[M]- 402.16975 204.5
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