CID 6448878

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

Structural Information

Molecular Formula
C18H20N4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC(=CC=C3)OC
InChI
InChI=1S/C18H20N4O3/c1-4-21-16-15(17(23)22(5-2)18(21)24)19-14(20-16)10-9-12-7-6-8-13(11-12)25-3/h6-11H,4-5H2,1-3H3,(H,19,20)/b10-9+
InChIKey
HRMJJJDGACABJM-MDZDMXLPSA-N
Compound name
1,3-diethyl-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

340.15353 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.16081 182.2
[M+Na]+ 363.14275 194.8
[M-H]- 339.14625 184.8
[M+NH4]+ 358.18735 193.2
[M+K]+ 379.11669 187.5
[M+H-H2O]+ 323.15079 172.4
[M+HCOO]- 385.15173 201.1
[M+CH3COO]- 399.16738 210.4
[M+Na-2H]- 361.12820 184.1
[M]+ 340.15298 188.0
[M]- 340.15408 188.0
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