PubChemLite - Schembl3746117 (C26H31FN4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCC1(CN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)CC4=CC=C(C=C4)F)C

InChI

InChI=1S/C26H31FN4O6S2/c1-16(2)11-12-26(3)15-31(14-17-5-7-18(27)8-6-17)25(33)22(23(26)32)24-28-20-10-9-19(29-38(4,34)35)13-21(20)39(36,37)30-24/h5-10,13,16,29,32H,11-12,14-15H2,1-4H3,(H,28,30)

InChIKey

WSXZHIOUGMLVCS-UHFFFAOYSA-N

Compound name

N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-3-(3-methylbutyl)-6-oxo-2H-pyridin-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]+	579.17421	226.1
[M+Na]+	601.15615	232.3
[M-H]-	577.15965	226.9
[M+NH4]+	596.20075	229.0
[M+K]+	617.13009	225.2
[M+H-H2O]+	561.16419	217.0
[M+HCOO]-	623.16513	225.1
[M+CH3COO]-	637.18078	250.9
[M+Na-2H]-	599.14160	229.0
[M]+	578.16638	228.8
[M]-	578.16748	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.17421

226.1

[M+Na]+

601.15615

232.3

[M-H]-

577.15965

226.9

[M+NH4]+

596.20075

229.0

[M+K]+

617.13009

225.2

[M+H-H2O]+

561.16419

217.0

[M+HCOO]-

623.16513

225.1

[M+CH3COO]-

637.18078

250.9

[M+Na-2H]-

599.14160

229.0

[M]+

578.16638

228.8

[M]-

578.16748

228.8

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

Schembl3746117

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe