Moxifloxacin acyl-beta-d-glucuronide (C27H32FN3O10)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	578.214426	228.9
[M+Na]+	600.196368	233.1
[M-H]-	576.199874	232.0
[M+NH4]+	595.240973	222.9
[M+K]+	616.170308	228.2
[M+H-H2O]+	560.204410	220.8
[M+HCOO]-	622.205351	226.6
[M+CH3COO]-	636.221001	252.2
[M+Na-2H]-	598.181816	220.1
[M]+	577.20660142	228.2
[M]-	577.20769858	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.214426

228.9

[M+Na]+

600.196368

233.1

[M-H]-

576.199874

232.0

[M+NH4]+

595.240973

222.9

[M+K]+

616.170308

228.2

[M+H-H2O]+

560.204410

220.8

[M+HCOO]-

622.205351

226.6

[M+CH3COO]-

636.221001

252.2

[M+Na-2H]-

598.181816

220.1

[M]+

577.20660142

228.2

[M]-

577.20769858

228.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Moxifloxacin acyl-beta-d-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe