CID 490455

Chembl134765

Structural Information

Molecular Formula
C17H17N5O3
SMILES
CC1=CC=C(C=C1)C2=CN3C(=O)C4=C(N=C3N2)N(C=N4)COCCO
InChI
InChI=1S/C17H17N5O3/c1-11-2-4-12(5-3-11)13-8-22-16(24)14-15(20-17(22)19-13)21(9-18-14)10-25-7-6-23/h2-5,8-9,23H,6-7,10H2,1H3,(H,19,20)
InChIKey
SENJHEBPJFKACM-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethoxymethyl)-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

339.13315 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.140426 178.6
[M+Na]+ 362.122368 191.5
[M-H]- 338.125874 180.6
[M+NH4]+ 357.166973 190.2
[M+K]+ 378.096308 184.5
[M+H-H2O]+ 322.130410 169.2
[M+HCOO]- 384.131351 196.7
[M+CH3COO]- 398.147001 189.3
[M+Na-2H]- 360.107816 182.1
[M]+ 339.13260142 185.0
[M]- 339.13369858 185.0
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.