PubChemLite - Chembl568612 (C22H21FN4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4(CC4)CN(C3=O)CC5=CC=C(C=C5)F)O

InChI

InChI=1S/C22H21FN4O6S2/c1-34(30,31)25-15-6-7-16-17(10-15)35(32,33)26-20(24-16)18-19(28)22(8-9-22)12-27(21(18)29)11-13-2-4-14(23)5-3-13/h2-7,10,25,28H,8-9,11-12H2,1H3,(H,24,26)

InChIKey

FLCAOAHKTSEBKK-UHFFFAOYSA-N

Compound name

N-[3-[5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-en-7-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]+	521.09598	212.9
[M+Na]+	543.07792	222.2
[M-H]-	519.08142	216.1
[M+NH4]+	538.12252	214.2
[M+K]+	559.05186	214.6
[M+H-H2O]+	503.08596	205.5
[M+HCOO]-	565.08690	214.6
[M+CH3COO]-	579.10255	217.8
[M+Na-2H]-	541.06337	218.4
[M]+	520.08815	216.5
[M]-	520.08925	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.09598

212.9

[M+Na]+

543.07792

222.2

[M-H]-

519.08142

216.1

[M+NH4]+

538.12252

214.2

[M+K]+

559.05186

214.6

[M+H-H2O]+

503.08596

205.5

[M+HCOO]-

565.08690

214.6

[M+CH3COO]-

579.10255

217.8

[M+Na-2H]-

541.06337

218.4

[M]+

520.08815

216.5

[M]-

520.08925

216.5

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

Chembl568612

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe