CID 118753573

Chembl3544637

Structural Information

Molecular Formula
C12H13NO8
SMILES
C1=CN=CC=C1C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C12H13NO8/c14-6-7(15)9(10(17)18)20-12(8(6)16)21-11(19)5-1-3-13-4-2-5/h1-4,6-9,12,14-16H,(H,17,18)/t6-,7-,8+,9-,12?/m0/s1
InChIKey
FGOZNAKBJSLMGT-QIDQEODOSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-4-carbonyloxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.06412 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.07140 163.3
[M+Na]+ 322.05334 171.7
[M+NH4]+ 317.09794 166.2
[M+K]+ 338.02728 171.6
[M-H]- 298.05684 162.5
[M+Na-2H]- 320.03879 164.0
[M]+ 299.06357 163.6
[M]- 299.06467 163.6
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.