PubChemLite - Schembl6686811 (C26H24FN5O5S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=C(C=C2)F)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)C5=CSC(=N5)NC(=O)C)O

InChI

InChI=1S/C26H24FN5O5S2/c1-13(2)8-9-32-20-7-5-16(27)11-17(20)23(34)22(25(32)35)24-29-18-6-4-15(10-21(18)39(36,37)31-24)19-12-38-26(30-19)28-14(3)33/h4-7,10-13,34H,8-9H2,1-3H3,(H,29,31)(H,28,30,33)

InChIKey

WQHPXXKHMLMYGL-UHFFFAOYSA-N

Compound name

N-[4-[3-[6-fluoro-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]-1,3-thiazol-2-yl]acetamide

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]+	570.12758	225.8
[M+Na]+	592.10952	236.3
[M-H]-	568.11302	229.2
[M+NH4]+	587.15412	229.6
[M+K]+	608.08346	227.7
[M+H-H2O]+	552.11756	217.4
[M+HCOO]-	614.11850	228.8
[M+CH3COO]-	628.13415	231.3
[M+Na-2H]-	590.09497	226.0
[M]+	569.11975	232.4
[M]-	569.12085	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.12758

225.8

[M+Na]+

592.10952

236.3

[M-H]-

568.11302

229.2

[M+NH4]+

587.15412

229.6

[M+K]+

608.08346

227.7

[M+H-H2O]+

552.11756

217.4

[M+HCOO]-

614.11850

228.8

[M+CH3COO]-

628.13415

231.3

[M+Na-2H]-

590.09497

226.0

[M]+

569.11975

232.4

[M]-

569.12085

232.4

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

Schembl6686811

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe