CID 490446

Chembl445905

Structural Information

Molecular Formula
C17H17N5O4
SMILES
C1=CC=C(C=C1)C2=CN3C(=O)C4=C(N=C3N2)N(C=N4)COC(CO)CO
InChI
InChI=1S/C17H17N5O4/c23-7-12(8-24)26-10-21-9-18-14-15(21)20-17-19-13(6-22(17)16(14)25)11-4-2-1-3-5-11/h1-6,9,12,23-24H,7-8,10H2,(H,19,20)
InChIKey
WLZRJDKVNJDWJH-UHFFFAOYSA-N
Compound name
3-(1,3-dihydroxypropan-2-yloxymethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

355.12805 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.13533 179.3
[M+Na]+ 378.11727 190.1
[M-H]- 354.12077 179.9
[M+NH4]+ 373.16187 189.0
[M+K]+ 394.09121 183.8
[M+H-H2O]+ 338.12531 170.1
[M+HCOO]- 400.12625 195.1
[M+CH3COO]- 414.14190 188.7
[M+Na-2H]- 376.10272 182.5
[M]+ 355.12750 184.3
[M]- 355.12860 184.3
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.