CID 6448902

1h-purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3-methoxy-2-nitrophenyl)ethenyl)-, (e)-

Structural Information

Molecular Formula
C18H19N5O5
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=C(C(=CC=C3)OC)[N+](=O)[O-]
InChI
InChI=1S/C18H19N5O5/c1-4-21-16-14(17(24)22(5-2)18(21)25)19-13(20-16)10-9-11-7-6-8-12(28-3)15(11)23(26)27/h6-10H,4-5H2,1-3H3,(H,19,20)/b10-9+
InChIKey
YSBOZOHGKSJUID-MDZDMXLPSA-N
Compound name
1,3-diethyl-8-[(E)-2-(3-methoxy-2-nitrophenyl)ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

385.1386 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.145876 190.5
[M+Na]+ 408.127818 201.1
[M-H]- 384.131324 193.8
[M+NH4]+ 403.172423 198.6
[M+K]+ 424.101758 190.5
[M+H-H2O]+ 368.135860 185.0
[M+HCOO]- 430.136801 210.1
[M+CH3COO]- 444.152451 212.8
[M+Na-2H]- 406.113266 195.0
[M]+ 385.13805142 194.7
[M]- 385.13914858 194.7
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