CID 169502190

2-hydroxymetronidazole-glucuronide

Structural Information

Molecular Formula
C12H17N3O10
SMILES
C1=C(N(C(=N1)CO)CCOC2C(C(C(C(O2)C(=O)O)O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C12H17N3O10/c16-4-5-13-3-6(15(22)23)14(5)1-2-24-12-9(19)7(17)8(18)10(25-12)11(20)21/h3,7-10,12,16-19H,1-2,4H2,(H,20,21)
InChIKey
VTJBFAWLMVXKSL-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-[2-[2-(hydroxymethyl)-5-nitroimidazol-1-yl]ethoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

363.0914 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.098676 173.0
[M+Na]+ 386.080618 176.6
[M-H]- 362.084124 171.9
[M+NH4]+ 381.125223 178.7
[M+K]+ 402.054558 171.9
[M+H-H2O]+ 346.088660 170.1
[M+HCOO]- 408.089601 184.9
[M+CH3COO]- 422.105251 197.6
[M+Na-2H]- 384.066066 174.6
[M]+ 363.09085142 171.1
[M]- 363.09194858 171.1
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.