CID 6448929

(e)-1,3-diethyl-7-methyl-8-(3-nitrostyryl)xanthine

Structural Information

Molecular Formula
C18H19N5O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=CC=C3)[N+](=O)[O-])C
InChI
InChI=1S/C18H19N5O4/c1-4-21-16-15(17(24)22(5-2)18(21)25)20(3)14(19-16)10-9-12-7-6-8-13(11-12)23(26)27/h6-11H,4-5H2,1-3H3/b10-9+
InChIKey
KSDKGGTYMBXKQX-MDZDMXLPSA-N
Compound name
1,3-diethyl-7-methyl-8-[(E)-2-(3-nitrophenyl)ethenyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

369.1437 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.15098 185.7
[M+Na]+ 392.13292 201.5
[M+NH4]+ 387.17752 189.9
[M+K]+ 408.10686 199.3
[M-H]- 368.13642 187.9
[M+Na-2H]- 390.11837 190.5
[M]+ 369.14315 188.3
[M]- 369.14425 188.3
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