CID 97301414

Metronidazole glucuronide

Structural Information

Molecular Formula
C12H17N3O9
SMILES
CC1=NC=C(N1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C12H17N3O9/c1-5-13-4-6(15(21)22)14(5)2-3-23-12-9(18)7(16)8(17)10(24-12)11(19)20/h4,7-10,12,16-18H,2-3H2,1H3,(H,19,20)/t7-,8-,9+,10-,12+/m0/s1
InChIKey
KOVNZSSTXZPVCG-GOVZDWNOSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.09647 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.10375 173.7
[M+Na]+ 370.08569 180.7
[M+NH4]+ 365.13029 175.1
[M+K]+ 386.05963 186.0
[M-H]- 346.08919 172.6
[M+Na-2H]- 368.07114 171.4
[M]+ 347.09592 173.4
[M]- 347.09702 173.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.