CID 490456

Chembl135598

Structural Information

Molecular Formula
C17H17N5O4
SMILES
COC1=CC=C(C=C1)C2=CN3C(=O)C4=C(N=C3N2)N(C=N4)COCCO
InChI
InChI=1S/C17H17N5O4/c1-25-12-4-2-11(3-5-12)13-8-22-16(24)14-15(20-17(22)19-13)21(9-18-14)10-26-7-6-23/h2-5,8-9,23H,6-7,10H2,1H3,(H,19,20)
InChIKey
XWCDMALRJYUKBH-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethoxymethyl)-6-(4-methoxyphenyl)-5H-imidazo[1,2-a]purin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

355.12805 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.13533 180.6
[M+Na]+ 378.11727 193.1
[M-H]- 354.12077 182.7
[M+NH4]+ 373.16187 191.4
[M+K]+ 394.09121 186.9
[M+H-H2O]+ 338.12531 171.1
[M+HCOO]- 400.12625 198.8
[M+CH3COO]- 414.14190 191.1
[M+Na-2H]- 376.10272 184.3
[M]+ 355.12750 188.3
[M]- 355.12860 188.3
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

patents stripe