PubChemLite - Schembl6255910 (C25H25FN4O6S)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)N)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/C25H25FN4O6S/c1-25(2,24(27)33)36-15-6-7-17-19(12-15)37(34,35)29-22(28-17)20-21(31)16-11-14(26)5-8-18(16)30(23(20)32)10-9-13-3-4-13/h5-8,11-13,31H,3-4,9-10H2,1-2H3,(H2,27,33)(H,28,29)

InChIKey

KWBZKEXGOKVYSY-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-methylpropanamide

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]+	529.15518	224.2
[M+Na]+	551.13712	233.7
[M-H]-	527.14062	227.2
[M+NH4]+	546.18172	223.8
[M+K]+	567.11106	225.9
[M+H-H2O]+	511.14516	215.3
[M+HCOO]-	573.14610	229.1
[M+CH3COO]-	587.16175	245.6
[M+Na-2H]-	549.12257	225.8
[M]+	528.14735	229.9
[M]-	528.14845	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.15518

224.2

[M+Na]+

551.13712

233.7

[M-H]-

527.14062

227.2

[M+NH4]+

546.18172

223.8

[M+K]+

567.11106

225.9

[M+H-H2O]+

511.14516

215.3

[M+HCOO]-

573.14610

229.1

[M+CH3COO]-

587.16175

245.6

[M+Na-2H]-

549.12257

225.8

[M]+

528.14735

229.9

[M]-

528.14845

229.9

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

Schembl6255910

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe