PubChemLite - N-[3-[(4as,8ar)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide (C24H25FN4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@H]4CCCC[C@H]4N(C3=O)CC5=CC=C(C=C5)F)O

InChI

InChI=1S/C24H25FN4O6S2/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/h6-12,17,19,27,30H,2-5,13H2,1H3,(H,26,28)/t17-,19+/m0/s1

InChIKey

KMSYAEIZBCDWRW-PKOBYXMFSA-N

Compound name

N-[3-[(4aS,8aR)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-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]+	549.12721	219.6
[M+Na]+	571.10915	225.8
[M-H]-	547.11265	220.7
[M+NH4]+	566.15375	222.5
[M+K]+	587.08309	218.1
[M+H-H2O]+	531.11719	209.9
[M+HCOO]-	593.11813	217.4
[M+CH3COO]-	607.13378	223.2
[M+Na-2H]-	569.09460	223.7
[M]+	548.11938	218.2
[M]-	548.12048	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.12721

219.6

[M+Na]+

571.10915

225.8

[M-H]-

547.11265

220.7

[M+NH4]+

566.15375

222.5

[M+K]+

587.08309

218.1

[M+H-H2O]+

531.11719

209.9

[M+HCOO]-

593.11813

217.4

[M+CH3COO]-

607.13378

223.2

[M+Na-2H]-

569.09460

223.7

[M]+

548.11938

218.2

[M]-

548.12048

218.2

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

N-[3-[(4as,8ar)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe