PubChemLite - Schembl6732550 (C24H23FN4O6S)

Structural Information

Molecular Formula

SMILES

CNC(=O)COC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4=C(C=CC(=C4)F)N(C3=O)CCC5CC5)O

InChI

InChI=1S/C24H23FN4O6S/c1-26-20(30)12-35-15-5-6-17-19(11-15)36(33,34)28-23(27-17)21-22(31)16-10-14(25)4-7-18(16)29(24(21)32)9-8-13-2-3-13/h4-7,10-11,13,31H,2-3,8-9,12H2,1H3,(H,26,30)(H,27,28)

InChIKey

JPINTWQMMGAMKN-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]-N-methylacetamide

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]+	515.13954	218.9
[M+Na]+	537.12148	228.9
[M-H]-	513.12498	222.5
[M+NH4]+	532.16608	219.3
[M+K]+	553.09542	220.6
[M+H-H2O]+	497.12952	209.3
[M+HCOO]-	559.13046	226.4
[M+CH3COO]-	573.14611	224.3
[M+Na-2H]-	535.10693	220.4
[M]+	514.13171	225.5
[M]-	514.13281	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.13954

218.9

[M+Na]+

537.12148

228.9

[M-H]-

513.12498

222.5

[M+NH4]+

532.16608

219.3

[M+K]+

553.09542

220.6

[M+H-H2O]+

497.12952

209.3

[M+HCOO]-

559.13046

226.4

[M+CH3COO]-

573.14611

224.3

[M+Na-2H]-

535.10693

220.4

[M]+

514.13171

225.5

[M]-

514.13281

225.5

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

Schembl6732550

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe