PubChemLite - Chembl567371 (C24H25FN4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(CC4(CCCC4)N(C3=O)CC5=CC=C(C=C5)F)O

InChI

InChI=1S/C24H25FN4O6S2/c1-36(32,33)27-17-8-9-18-20(12-17)37(34,35)28-22(26-18)21-19(30)13-24(10-2-3-11-24)29(23(21)31)14-15-4-6-16(25)7-5-15/h4-9,12,27,30H,2-3,10-11,13-14H2,1H3,(H,26,28)

InChIKey

QNXWRSAPXMDOGL-UHFFFAOYSA-N

Compound name

N-[3-[6-[(4-fluorophenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[4.5]dec-8-en-8-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	227.4
[M-H]-	547.11265	223.2
[M+NH4]+	566.15375	226.0
[M+K]+	587.08309	220.1
[M+H-H2O]+	531.11719	211.7
[M+HCOO]-	593.11813	220.4
[M+CH3COO]-	607.13378	224.6
[M+Na-2H]-	569.09460	223.1
[M]+	548.11938	219.3
[M]-	548.12048	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.12721

219.6

[M+Na]+

571.10915

227.4

[M-H]-

547.11265

223.2

[M+NH4]+

566.15375

226.0

[M+K]+

587.08309

220.1

[M+H-H2O]+

531.11719

211.7

[M+HCOO]-

593.11813

220.4

[M+CH3COO]-

607.13378

224.6

[M+Na-2H]-

569.09460

223.1

[M]+

548.11938

219.3

[M]-

548.12048

219.3

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

Chembl567371

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe