CID 490471

Chembl137268

Structural Information

Molecular Formula
C18H19N5O4
SMILES
CC1=CC=C(C=C1)C2=CN3C(=O)C4=C(N=C3N2)N(C=N4)COC(CO)CO
InChI
InChI=1S/C18H19N5O4/c1-11-2-4-12(5-3-11)14-6-23-17(26)15-16(21-18(23)20-14)22(9-19-15)10-27-13(7-24)8-25/h2-6,9,13,24-25H,7-8,10H2,1H3,(H,20,21)
InChIKey
NQTXPVOGKUMAKK-UHFFFAOYSA-N
Compound name
3-(1,3-dihydroxypropan-2-yloxymethyl)-6-(4-methylphenyl)-5H-imidazo[1,2-a]purin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.1437 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.15098 185.1
[M+Na]+ 392.13292 196.3
[M-H]- 368.13642 185.9
[M+NH4]+ 387.17752 194.5
[M+K]+ 408.10686 189.8
[M+H-H2O]+ 352.14096 176.0
[M+HCOO]- 414.14190 200.5
[M+CH3COO]- 428.15755 194.3
[M+Na-2H]- 390.11837 187.0
[M]+ 369.14315 190.9
[M]- 369.14425 190.9
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.