CID 513854

Chembl348422

Structural Information

Molecular Formula
C19H19N5O6
SMILES
CC(=O)OC1=CC=C(C=C1)C2=CN3C(=O)C4=C(N=C3N2)N(C=N4)COC(CO)CO
InChI
InChI=1S/C19H19N5O6/c1-11(27)30-13-4-2-12(3-5-13)15-6-24-18(28)16-17(22-19(24)21-15)23(9-20-16)10-29-14(7-25)8-26/h2-6,9,14,25-26H,7-8,10H2,1H3,(H,21,22)
InChIKey
FXSYTBQGIPMBDC-UHFFFAOYSA-N
Compound name
[4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.13354 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.14082 192.5
[M+Na]+ 436.12276 202.3
[M-H]- 412.12626 193.5
[M+NH4]+ 431.16736 199.7
[M+K]+ 452.09670 197.5
[M+H-H2O]+ 396.13080 183.4
[M+HCOO]- 458.13174 207.0
[M+CH3COO]- 472.14739 200.9
[M+Na-2H]- 434.10821 193.5
[M]+ 413.13299 199.9
[M]- 413.13409 199.9
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.