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]+ 280.12920 160.0
[M+Na]+ 302.11114 170.1
[M-H]- 278.11464 163.2
[M+NH4]+ 297.15574 176.8
[M+K]+ 318.08508 166.8
[M+H-H2O]+ 262.11918 154.4
[M+HCOO]- 324.12012 177.8
[M+CH3COO]- 338.13577 171.7
[M+Na-2H]- 300.09659 162.4
[M]+ 279.12137 160.6
[M]- 279.12247 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.