PubChemLite - Schembl6236665 (C23H23FN4O6S)

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)OCC(=O)N)O

InChI

InChI=1S/C23H23FN4O6S/c1-12(2)7-8-28-17-6-3-13(24)9-15(17)21(30)20(23(28)31)22-26-16-5-4-14(34-11-19(25)29)10-18(16)35(32,33)27-22/h3-6,9-10,12,30H,7-8,11H2,1-2H3,(H2,25,29)(H,26,27)

InChIKey

GVNWTSRPZNKLDP-UHFFFAOYSA-N

Compound name

2-[[3-[6-fluoro-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]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]+	503.13951	213.9
[M+Na]+	525.12145	222.7
[M-H]-	501.12495	214.3
[M+NH4]+	520.16605	219.0
[M+K]+	541.09539	216.4
[M+H-H2O]+	485.12949	203.8
[M+HCOO]-	547.13043	219.7
[M+CH3COO]-	561.14608	241.3
[M+Na-2H]-	523.10690	214.4
[M]+	502.13168	218.0
[M]-	502.13278	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.13951

213.9

[M+Na]+

525.12145

222.7

[M-H]-

501.12495

214.3

[M+NH4]+

520.16605

219.0

[M+K]+

541.09539

216.4

[M+H-H2O]+

485.12949

203.8

[M+HCOO]-

547.13043

219.7

[M+CH3COO]-

561.14608

241.3

[M+Na-2H]-

523.10690

214.4

[M]+

502.13168

218.0

[M]-

502.13278

218.0

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

Schembl6236665

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe