CID 490622

Schembl6309347

Structural Information

Molecular Formula
C12H15FN4O4
SMILES
CNC1=C2C(=CC(=N1)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H15FN4O4/c1-14-11-8-5(2-7(13)16-11)17(4-15-8)12-10(20)9(19)6(3-18)21-12/h2,4,6,9-10,12,18-20H,3H2,1H3,(H,14,16)/t6-,9-,10-,12-/m1/s1
InChIKey
DIEBCUDZXRWPSV-XYHAGOFUSA-N
Compound name
(2R,3R,4S,5R)-2-[6-fluoro-4-(methylamino)imidazo[4,5-c]pyridin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

298.10773 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.11501 163.9
[M+Na]+ 321.09695 174.1
[M-H]- 297.10045 165.0
[M+NH4]+ 316.14155 176.8
[M+K]+ 337.07089 170.6
[M+H-H2O]+ 281.10499 156.1
[M+HCOO]- 343.10593 180.1
[M+CH3COO]- 357.12158 199.0
[M+Na-2H]- 319.08240 164.7
[M]+ 298.10718 164.5
[M]- 298.10828 164.5
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