CID 131770061

Pyridine n-oxide glucuronide

Structural Information

Molecular Formula
C11H14NO7
SMILES
C1=CC=[N+](C=C1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C11H13NO7/c13-6-7(14)9(10(16)17)18-11(8(6)15)19-12-4-2-1-3-5-12/h1-9,11,13-15H/p+1/t6-,7-,8+,9-,11-/m1/s1
InChIKey
KITHDEVLYXWSPB-ZBGLXGBJSA-O
Compound name
(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-pyridin-1-ium-1-yloxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.07703 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.08431 157.5
[M+Na]+ 295.06625 163.2
[M-H]- 271.06975 158.7
[M+NH4]+ 290.11085 167.7
[M+K]+ 311.04019 156.6
[M+H-H2O]+ 255.07429 152.9
[M+HCOO]- 317.07523 170.4
[M+CH3COO]- 331.09088 180.2
[M+Na-2H]- 293.05170 162.2
[M]+ 272.07648 154.1
[M]- 272.07758 154.1
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.