CID 135770339

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

Structural Information

Molecular Formula
C17H18N4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC=C(C=C3)O
InChI
InChI=1S/C17H18N4O3/c1-3-20-15-14(16(23)21(4-2)17(20)24)18-13(19-15)10-7-11-5-8-12(22)9-6-11/h5-10,22H,3-4H2,1-2H3,(H,18,19)/b10-7+
InChIKey
ATIDFNZRQPCNRF-JXMROGBWSA-N
Compound name
1,3-diethyl-8-[(E)-2-(4-hydroxyphenyl)ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

326.13788 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.14516 178.3
[M+Na]+ 349.12710 193.3
[M+NH4]+ 344.17170 182.8
[M+K]+ 365.10104 188.6
[M-H]- 325.13060 178.6
[M+Na-2H]- 347.11255 183.1
[M]+ 326.13733 180.3
[M]- 326.13843 180.3
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