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]+ 300.071396 161.5
[M+Na]+ 322.053338 166.9
[M-H]- 298.056844 162.4
[M+NH4]+ 317.097943 170.7
[M+K]+ 338.027278 166.6
[M+H-H2O]+ 282.061380 154.0
[M+HCOO]- 344.062321 173.8
[M+CH3COO]- 358.077971 193.1
[M+Na-2H]- 320.038786 162.1
[M]+ 299.06357142 160.0
[M]- 299.06466858 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.