CID 46782402

Moxifloxacin acyl-beta-d-glucuronide

Structural Information

Molecular Formula
C27H32FN3O10
SMILES
COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O[C@@H]6C(C([C@H](C(O6)C(=O)O)O)O)O
InChI
InChI=1S/C27H32FN3O10/c1-39-23-17-13(7-15(28)18(23)30-8-11-3-2-6-29-16(11)10-30)19(32)14(9-31(17)12-4-5-12)26(38)41-27-22(35)20(33)21(34)24(40-27)25(36)37/h7,9,11-12,16,20-22,24,27,29,33-35H,2-6,8,10H2,1H3,(H,36,37)/t11-,16+,20?,21+,22?,24?,27+/m0/s1
InChIKey
CAEIKPOEUGEJIR-YZHBJBIGSA-N
Compound name
(3R,6R)-6-[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

577.20715 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.21443 228.9
[M+Na]+ 600.19637 233.1
[M-H]- 576.19987 232.0
[M+NH4]+ 595.24097 222.9
[M+K]+ 616.17031 228.2
[M+H-H2O]+ 560.20441 220.8
[M+HCOO]- 622.20535 226.6
[M+CH3COO]- 636.22100 252.2
[M+Na-2H]- 598.18182 220.1
[M]+ 577.20660 228.2
[M]- 577.20770 228.2
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.