PubChemLite - Schembl3747720 (C25H29FN4O6S2)

Structural Information

Molecular Formula

SMILES

CCC(CC)C1CC(=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/C25H29FN4O6S2/c1-4-16(5-2)20-13-21(31)23(25(32)30(20)14-15-6-8-17(26)9-7-15)24-27-19-11-10-18(28-37(3,33)34)12-22(19)38(35,36)29-24/h6-12,16,20,28,31H,4-5,13-14H2,1-3H3,(H,27,29)

InChIKey

QTKYZTLIAKAIAA-UHFFFAOYSA-N

Compound name

N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2-pentan-3-yl-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]+	565.15853	224.9
[M+Na]+	587.14047	230.8
[M-H]-	563.14397	225.9
[M+NH4]+	582.18507	226.5
[M+K]+	603.11441	223.0
[M+H-H2O]+	547.14851	215.4
[M+HCOO]-	609.14945	224.3
[M+CH3COO]-	623.16510	248.7
[M+Na-2H]-	585.12592	226.0
[M]+	564.15070	226.6
[M]-	564.15180	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.15853

224.9

[M+Na]+

587.14047

230.8

[M-H]-

563.14397

225.9

[M+NH4]+

582.18507

226.5

[M+K]+

603.11441

223.0

[M+H-H2O]+

547.14851

215.4

[M+HCOO]-

609.14945

224.3

[M+CH3COO]-

623.16510

248.7

[M+Na-2H]-

585.12592

226.0

[M]+

564.15070

226.6

[M]-

564.15180

226.6

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

Schembl3747720

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe