CID 490472

Chembl137211

Structural Information

Molecular Formula
C18H19N5O5
SMILES
COC1=CC=C(C=C1)C2=CN3C(=O)C4=C(N=C3N2)N(C=N4)COC(CO)CO
InChI
InChI=1S/C18H19N5O5/c1-27-12-4-2-11(3-5-12)14-6-23-17(26)15-16(21-18(23)20-14)22(9-19-15)10-28-13(7-24)8-25/h2-6,9,13,24-25H,7-8,10H2,1H3,(H,20,21)
InChIKey
LFIUVQLMZRPDGU-UHFFFAOYSA-N
Compound name
3-(1,3-dihydroxypropan-2-yloxymethyl)-6-(4-methoxyphenyl)-5H-imidazo[1,2-a]purin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.1386 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.14588 186.8
[M+Na]+ 408.12782 197.5
[M-H]- 384.13132 187.6
[M+NH4]+ 403.17242 195.4
[M+K]+ 424.10176 191.9
[M+H-H2O]+ 368.13586 177.6
[M+HCOO]- 430.13680 202.3
[M+CH3COO]- 444.15245 195.9
[M+Na-2H]- 406.11327 189.0
[M]+ 385.13805 193.9
[M]- 385.13915 193.9
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.