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]+ 364.09868 173.0
[M+Na]+ 386.08062 176.6
[M-H]- 362.08412 171.9
[M+NH4]+ 381.12522 178.7
[M+K]+ 402.05456 171.9
[M+H-H2O]+ 346.08866 170.1
[M+HCOO]- 408.08960 184.9
[M+CH3COO]- 422.10525 197.6
[M+Na-2H]- 384.06607 174.6
[M]+ 363.09085 171.1
[M]- 363.09195 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.