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 161.5
[M+Na]+ 322.05334 166.9
[M-H]- 298.05684 162.4
[M+NH4]+ 317.09794 170.7
[M+K]+ 338.02728 166.6
[M+H-H2O]+ 282.06138 154.0
[M+HCOO]- 344.06232 173.8
[M+CH3COO]- 358.07797 193.1
[M+Na-2H]- 320.03879 162.1
[M]+ 299.06357 160.0
[M]- 299.06467 160.0
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.