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 188.0
[M+Na]+ 392.13292 199.5
[M-H]- 368.13642 192.5
[M+NH4]+ 387.17752 197.6
[M+K]+ 408.10686 188.9
[M+H-H2O]+ 352.14096 182.3
[M+HCOO]- 414.14190 209.0
[M+CH3COO]- 428.15755 213.0
[M+Na-2H]- 390.11837 192.5
[M]+ 369.14315 192.7
[M]- 369.14425 192.7
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