PubChemLite - Schembl3747717 (C24H27FN4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CC1CC(=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/c1-14(2)10-18-12-20(30)22(24(31)29(18)13-15-4-6-16(25)7-5-15)23-26-19-9-8-17(27-36(3,32)33)11-21(19)37(34,35)28-23/h4-9,11,14,18,27,30H,10,12-13H2,1-3H3,(H,26,28)

InChIKey

BMFPGWCXAMBWSM-UHFFFAOYSA-N

Compound name

N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(2-methylpropyl)-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	221.3
[M+Na]+	573.12482	227.8
[M-H]-	549.12832	222.6
[M+NH4]+	568.16942	223.5
[M+K]+	589.09876	220.1
[M+H-H2O]+	533.13286	212.0
[M+HCOO]-	595.13380	221.0
[M+CH3COO]-	609.14945	245.9
[M+Na-2H]-	571.11027	222.8
[M]+	550.13505	222.8
[M]-	550.13615	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.14288

221.3

[M+Na]+

573.12482

227.8

[M-H]-

549.12832

222.6

[M+NH4]+

568.16942

223.5

[M+K]+

589.09876

220.1

[M+H-H2O]+

533.13286

212.0

[M+HCOO]-

595.13380

221.0

[M+CH3COO]-

609.14945

245.9

[M+Na-2H]-

571.11027

222.8

[M]+

550.13505

222.8

[M]-

550.13615

222.8

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

Schembl3747717

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe