CID 3011895

Chembl2374431

Structural Information

Molecular Formula
C13H17N3O4
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC3=C2C=CN=C3N)CO)O)O
InChI
InChI=1S/C13H17N3O4/c1-13(19)10(18)9(6-17)20-12(13)16-5-3-7-8(16)2-4-15-11(7)14/h2-5,9-10,12,17-19H,6H2,1H3,(H2,14,15)/t9-,10-,12-,13-/m1/s1
InChIKey
NCXCFZGPOKAAIN-FPQZTECRSA-N
Compound name
(2R,3R,4R,5R)-2-(4-aminopyrrolo[3,2-c]pyridin-1-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.12192 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.129196 160.0
[M+Na]+ 302.111138 170.1
[M-H]- 278.114644 163.2
[M+NH4]+ 297.155743 176.8
[M+K]+ 318.085078 166.8
[M+H-H2O]+ 262.119180 154.4
[M+HCOO]- 324.120121 177.8
[M+CH3COO]- 338.135771 171.7
[M+Na-2H]- 300.096586 162.4
[M]+ 279.12137142 160.6
[M]- 279.12246858 160.6
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.