PubChemLite - Chembl568634 (C24H27FN4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[C@H]1CC(=C(C(=O)N1CC2=CC=C(C=C2)F)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O

InChI

InChI=1S/C24H27FN4O6S2/c1-24(2,3)20-12-18(30)21(23(31)29(20)13-14-5-7-15(25)8-6-14)22-26-17-10-9-16(27-36(4,32)33)11-19(17)37(34,35)28-22/h5-11,20,27,30H,12-13H2,1-4H3,(H,26,28)/t20-/m1/s1

InChIKey

TVIFGVZDRIOKHO-HXUWFJFHSA-N

Compound name

N-[3-[(2R)-2-tert-butyl-1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridin-5-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]+	551.14288	224.7
[M+Na]+	573.12482	231.7
[M-H]-	549.12832	226.1
[M+NH4]+	568.16942	227.1
[M+K]+	589.09876	224.2
[M+H-H2O]+	533.13286	215.6
[M+HCOO]-	595.13380	223.9
[M+CH3COO]-	609.14945	244.9
[M+Na-2H]-	571.11027	228.3
[M]+	550.13505	226.0
[M]-	550.13615	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.14288

224.7

[M+Na]+

573.12482

231.7

[M-H]-

549.12832

226.1

[M+NH4]+

568.16942

227.1

[M+K]+

589.09876

224.2

[M+H-H2O]+

533.13286

215.6

[M+HCOO]-

595.13380

223.9

[M+CH3COO]-

609.14945

244.9

[M+Na-2H]-

571.11027

228.3

[M]+

550.13505

226.0

[M]-

550.13615

226.0

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

Chembl568634

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe