CID 513856

Chembl148947

Structural Information

Molecular Formula
C17H17N5O5
SMILES
C1=CC(=CC=C1C2=CN3C(=O)C4=C(N=C3N2)N(C=N4)COC(CO)CO)O
InChI
InChI=1S/C17H17N5O5/c23-6-12(7-24)27-9-21-8-18-14-15(21)20-17-19-13(5-22(17)16(14)26)10-1-3-11(25)4-2-10/h1-5,8,12,23-25H,6-7,9H2,(H,19,20)
InChIKey
OHVVZBBBUCJVPW-UHFFFAOYSA-N
Compound name
3-(1,3-dihydroxypropan-2-yloxymethyl)-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

371.12296 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.13024 182.4
[M+Na]+ 394.11218 193.2
[M-H]- 370.11568 182.2
[M+NH4]+ 389.15678 191.0
[M+K]+ 410.08612 187.1
[M+H-H2O]+ 354.12022 173.8
[M+HCOO]- 416.12116 196.9
[M+CH3COO]- 430.13681 191.3
[M+Na-2H]- 392.09763 184.8
[M]+ 371.12241 187.6
[M]- 371.12351 187.6
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.