CID 5276649

6-(4-fluorophenyl)-3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-5h-imidazo[1,2-a]purin-9-one

Structural Information

Molecular Formula
C17H16FN5O4
SMILES
C1=CC(=CC=C1C2=CN3C(=O)C4=C(N=C3N2)N(C=N4)COC(CO)CO)F
InChI
InChI=1S/C17H16FN5O4/c18-11-3-1-10(2-4-11)13-5-23-16(26)14-15(21-17(23)20-13)22(8-19-14)9-27-12(6-24)7-25/h1-5,8,12,24-25H,6-7,9H2,(H,20,21)
InChIKey
HWWPBJKVRNAARP-UHFFFAOYSA-N
Compound name
3-(1,3-dihydroxypropan-2-yloxymethyl)-6-(4-fluorophenyl)-5H-imidazo[1,2-a]purin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.11862 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.12590 182.5
[M+Na]+ 396.10784 194.2
[M-H]- 372.11134 182.2
[M+NH4]+ 391.15244 191.7
[M+K]+ 412.08178 187.4
[M+H-H2O]+ 356.11588 172.7
[M+HCOO]- 418.11682 197.2
[M+CH3COO]- 432.13247 191.7
[M+Na-2H]- 394.09329 184.4
[M]+ 373.11807 187.1
[M]- 373.11917 187.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.