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
1
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]+ 364.09868 176.2
[M+Na]+ 386.08062 182.1
[M+NH4]+ 381.12522 176.7
[M+K]+ 402.05456 188.4
[M-H]- 362.08412 174.2
[M+Na-2H]- 384.06607 173.0
[M]+ 363.09085 175.4
[M]- 363.09195 175.4
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.