CID 490462

Chembl336852

Structural Information

Molecular Formula
C22H19N5O4
SMILES
CC(=O)OCCOCN1C=NC2=C1N=C3NC(=CN3C2=O)C4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C22H19N5O4/c1-14(28)31-9-8-30-13-26-12-23-19-20(26)25-22-24-18(11-27(22)21(19)29)17-7-6-15-4-2-3-5-16(15)10-17/h2-7,10-12H,8-9,13H2,1H3,(H,24,25)
InChIKey
UJWLZFJSRBYDHB-UHFFFAOYSA-N
Compound name
2-[(6-naphthalen-2-yl-9-oxo-5H-imidazo[1,2-a]purin-3-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.1437 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.15098 198.2
[M+Na]+ 440.13292 209.7
[M-H]- 416.13642 202.1
[M+NH4]+ 435.17752 207.4
[M+K]+ 456.10686 202.8
[M+H-H2O]+ 400.14096 187.5
[M+HCOO]- 462.14190 214.7
[M+CH3COO]- 476.15755 207.3
[M+Na-2H]- 438.11837 201.1
[M]+ 417.14315 206.3
[M]- 417.14425 206.3
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.