PubChemLite - Schembl4499501 (C24H23FN4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4CCC=CC4N(C3=O)CC5=CC=C(C=C5)F)O

InChI

InChI=1S/C24H23FN4O6S2/c1-36(32,33)27-16-10-11-18-20(12-16)37(34,35)28-23(26-18)21-22(30)17-4-2-3-5-19(17)29(24(21)31)13-14-6-8-15(25)9-7-14/h3,5-12,17,19,27,30H,2,4,13H2,1H3,(H,26,28)

InChIKey

WHKOUMXXQATWJS-UHFFFAOYSA-N

Compound name

N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,8a-tetrahydroquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	547.11158	219.6
[M+Na]+	569.09352	226.8
[M-H]-	545.09702	221.3
[M+NH4]+	564.13812	222.7
[M+K]+	585.06746	218.8
[M+H-H2O]+	529.10156	209.8
[M+HCOO]-	591.10250	218.8
[M+CH3COO]-	605.11815	223.7
[M+Na-2H]-	567.07897	224.5
[M]+	546.10375	219.5
[M]-	546.10485	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.11158

219.6

[M+Na]+

569.09352

226.8

[M-H]-

545.09702

221.3

[M+NH4]+

564.13812

222.7

[M+K]+

585.06746

218.8

[M+H-H2O]+

529.10156

209.8

[M+HCOO]-

591.10250

218.8

[M+CH3COO]-

605.11815

223.7

[M+Na-2H]-

567.07897

224.5

[M]+

546.10375

219.5

[M]-

546.10485

219.5

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

Schembl4499501

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe