CID 489878

Chembl80375

Structural Information

Molecular Formula
C13H16N4O3
SMILES
C1=CN=C(C2=C1N(C=N2)[C@@H]3C=C([C@H]([C@H]3O)O)CCO)N
InChI
InChI=1S/C13H16N4O3/c14-13-10-8(1-3-15-13)17(6-16-10)9-5-7(2-4-18)11(19)12(9)20/h1,3,5-6,9,11-12,18-20H,2,4H2,(H2,14,15)/t9-,11-,12+/m1/s1
InChIKey
YTJUPDBQIRUHNR-JLLWLGSASA-N
Compound name
(1S,2R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3-(2-hydroxyethyl)cyclopent-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

276.12225 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.12953 160.8
[M+Na]+ 299.11147 170.8
[M-H]- 275.11497 162.2
[M+NH4]+ 294.15607 175.7
[M+K]+ 315.08541 165.7
[M+H-H2O]+ 259.11951 153.5
[M+HCOO]- 321.12045 179.5
[M+CH3COO]- 335.13610 171.9
[M+Na-2H]- 297.09692 161.9
[M]+ 276.12170 160.8
[M]- 276.12280 160.8
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.