PubChemLite - Schembl3748296 (C26H29FN4O6S2)

Structural Information

Molecular Formula

SMILES

CC1(CN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)C4CCCC4)CC5=CC=C(C=C5)F

InChI

InChI=1S/C26H29FN4O6S2/c1-26(14-16-7-9-17(27)10-8-16)15-31(19-5-3-4-6-19)25(33)22(23(26)32)24-28-20-12-11-18(29-38(2,34)35)13-21(20)39(36,37)30-24/h7-13,19,29,32H,3-6,14-15H2,1-2H3,(H,28,30)

InChIKey

PZSVZKXHSOWTTH-UHFFFAOYSA-N

Compound name

N-[3-[1-cyclopentyl-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-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]+	577.15853	226.9
[M+Na]+	599.14047	233.7
[M-H]-	575.14397	231.3
[M+NH4]+	594.18507	231.8
[M+K]+	615.11441	226.5
[M+H-H2O]+	559.14851	218.7
[M+HCOO]-	621.14945	227.0
[M+CH3COO]-	635.16510	231.2
[M+Na-2H]-	597.12592	228.5
[M]+	576.15070	226.8
[M]-	576.15180	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.15853

226.9

[M+Na]+

599.14047

233.7

[M-H]-

575.14397

231.3

[M+NH4]+

594.18507

231.8

[M+K]+

615.11441

226.5

[M+H-H2O]+

559.14851

218.7

[M+HCOO]-

621.14945

227.0

[M+CH3COO]-

635.16510

231.2

[M+Na-2H]-

597.12592

228.5

[M]+

576.15070

226.8

[M]-

576.15180

226.8

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

Schembl3748296

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe