CID 513849

Chembl346899

Structural Information

Molecular Formula
C16H15N5O4
SMILES
C1=CC(=CC=C1C2=CN3C(=O)C4=C(N=C3N2)N(C=N4)COCCO)O
InChI
InChI=1S/C16H15N5O4/c22-5-6-25-9-20-8-17-13-14(20)19-16-18-12(7-21(16)15(13)24)10-1-3-11(23)4-2-10/h1-4,7-8,22-23H,5-6,9H2,(H,18,19)
InChIKey
QFMIOMOGMQQTFH-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-5H-imidazo[1,2-a]purin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.1124 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.11968 176.3
[M+Na]+ 364.10162 188.8
[M-H]- 340.10512 177.3
[M+NH4]+ 359.14622 186.9
[M+K]+ 380.07556 182.1
[M+H-H2O]+ 324.10966 167.3
[M+HCOO]- 386.11060 193.4
[M+CH3COO]- 400.12625 186.5
[M+Na-2H]- 362.08707 180.2
[M]+ 341.11185 182.0
[M]- 341.11295 182.0
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.