PubChemLite - N-[3-[4-(4,4-dimethylpentyl)-1-hydroxy-4-methyl-3-oxo-2-naphthyl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide (C26H31N3O6S2)

Structural Information

Molecular Formula

SMILES

CC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)CCCC(C)(C)C

InChI

InChI=1S/C26H31N3O6S2/c1-25(2,3)13-8-14-26(4)18-10-7-6-9-17(18)22(30)21(23(26)31)24-27-19-12-11-16(28-36(5,32)33)15-20(19)37(34,35)29-24/h6-7,9-12,15,28,30H,8,13-14H2,1-5H3,(H,27,29)

InChIKey

GHJKYCMWTHIMKI-UHFFFAOYSA-N

Compound name

N-[3-[4-(4,4-dimethylpentyl)-1-hydroxy-4-methyl-3-oxonaphthalen-2-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]+	546.17268	223.2
[M+Na]+	568.15462	230.0
[M-H]-	544.15812	224.1
[M+NH4]+	563.19922	230.1
[M+K]+	584.12856	223.7
[M+H-H2O]+	528.16266	216.1
[M+HCOO]-	590.16360	223.6
[M+CH3COO]-	604.17925	244.6
[M+Na-2H]-	566.14007	231.1
[M]+	545.16485	228.7
[M]-	545.16595	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.17268

223.2

[M+Na]+

568.15462

230.0

[M-H]-

544.15812

224.1

[M+NH4]+

563.19922

230.1

[M+K]+

584.12856

223.7

[M+H-H2O]+

528.16266

216.1

[M+HCOO]-

590.16360

223.6

[M+CH3COO]-

604.17925

244.6

[M+Na-2H]-

566.14007

231.1

[M]+

545.16485

228.7

[M]-

545.16595

228.7

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

N-[3-[4-(4,4-dimethylpentyl)-1-hydroxy-4-methyl-3-oxo-2-naphthyl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe