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
2
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 171.5
[M+Na]+ 370.08569 176.1
[M-H]- 346.08919 171.8
[M+NH4]+ 365.13029 178.7
[M+K]+ 386.05963 171.3
[M+H-H2O]+ 330.09373 168.8
[M+HCOO]- 392.09467 184.8
[M+CH3COO]- 406.11032 197.2
[M+Na-2H]- 368.07114 173.0
[M]+ 347.09592 170.1
[M]- 347.09702 170.1
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.