CID 513847

Chembl422853

Structural Information

Molecular Formula
C18H17N5O5
SMILES
CC(=O)OC1=CC=C(C=C1)C2=CN3C(=O)C4=C(N=C3N2)N(C=N4)COCCO
InChI
InChI=1S/C18H17N5O5/c1-11(25)28-13-4-2-12(3-5-13)14-8-23-17(26)15-16(21-18(23)20-14)22(9-19-15)10-27-7-6-24/h2-5,8-9,24H,6-7,10H2,1H3,(H,20,21)
InChIKey
XOOUQFQOYUZXSE-UHFFFAOYSA-N
Compound name
[4-[3-(2-hydroxyethoxymethyl)-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

383.12296 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.13024 186.8
[M+Na]+ 406.11218 198.4
[M-H]- 382.11568 188.9
[M+NH4]+ 401.15678 196.1
[M+K]+ 422.08612 192.8
[M+H-H2O]+ 366.12022 177.3
[M+HCOO]- 428.12116 203.9
[M+CH3COO]- 442.13681 196.5
[M+Na-2H]- 404.09763 189.2
[M]+ 383.12241 194.8
[M]- 383.12351 194.8
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.