Moxifloxacin n-sulfate (C21H24FN3O7S)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC(=C1N3C[C@@H]4CCCN([C@@H]4C3)S(=O)(=O)O)F)C(=O)C(=CN2C5CC5)C(=O)O

InChI

InChI=1S/C21H24FN3O7S/c1-32-20-17-13(19(26)14(21(27)28)9-24(17)12-4-5-12)7-15(22)18(20)23-8-11-3-2-6-25(16(11)10-23)33(29,30)31/h7,9,11-12,16H,2-6,8,10H2,1H3,(H,27,28)(H,29,30,31)/t11-,16+/m0/s1

InChIKey

NOSMZVFHCRCXNK-MEDUHNTESA-N

Compound name

7-[(4aS,7aS)-1-sulfo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-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]+	482.139176	210.7
[M+Na]+	504.121118	219.1
[M-H]-	480.124624	214.2
[M+NH4]+	499.165723	212.6
[M+K]+	520.095058	212.2
[M+H-H2O]+	464.129160	203.8
[M+HCOO]-	526.130101	213.6
[M+CH3COO]-	540.145751	233.4
[M+Na-2H]-	502.106566	207.6
[M]+	481.13135142	214.8
[M]-	481.13244858	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.139176

210.7

[M+Na]+

504.121118

219.1

[M-H]-

480.124624

214.2

[M+NH4]+

499.165723

212.6

[M+K]+

520.095058

212.2

[M+H-H2O]+

464.129160

203.8

[M+HCOO]-

526.130101

213.6

[M+CH3COO]-

540.145751

233.4

[M+Na-2H]-

502.106566

207.6

[M]+

481.13135142

214.8

[M]-

481.13244858

214.8

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

Moxifloxacin n-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe