PubChemLite - Schembl6736597 (C25H24FN3O7S)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)O)OC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4=C(C=CC(=C4)F)N(C3=O)CCC5CC5)O

InChI

InChI=1S/C25H24FN3O7S/c1-25(2,24(32)33)36-15-6-7-17-19(12-15)37(34,35)28-22(27-17)20-21(30)16-11-14(26)5-8-18(16)29(23(20)31)10-9-13-3-4-13/h5-8,11-13,30H,3-4,9-10H2,1-2H3,(H,27,28)(H,32,33)

InChIKey

KRGWFTJXWQZJML-UHFFFAOYSA-N

Compound name

2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]-2-methylpropanoic 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]+	530.13918	224.1
[M+Na]+	552.12112	233.5
[M-H]-	528.12462	226.4
[M+NH4]+	547.16572	223.3
[M+K]+	568.09506	226.2
[M+H-H2O]+	512.12916	215.3
[M+HCOO]-	574.13010	227.3
[M+CH3COO]-	588.14575	241.2
[M+Na-2H]-	550.10657	225.5
[M]+	529.13135	230.9
[M]-	529.13245	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.13918

224.1

[M+Na]+

552.12112

233.5

[M-H]-

528.12462

226.4

[M+NH4]+

547.16572

223.3

[M+K]+

568.09506

226.2

[M+H-H2O]+

512.12916

215.3

[M+HCOO]-

574.13010

227.3

[M+CH3COO]-

588.14575

241.2

[M+Na-2H]-

550.10657

225.5

[M]+

529.13135

230.9

[M]-

529.13245

230.9

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

Schembl6736597

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe