PubChemLite - N-{3-[4-(benzylamino)-4-(3,3-dimethylbutyl)-1-hydroxy-3-oxo-3,4-dihydronaphthalen-2-yl]-1,1-dioxido-4h-1,2,4-benzothiadiazin-7-yl}methanesulfonamide (C31H34N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=CC=CC=C5

InChI

InChI=1S/C31H34N4O6S2/c1-30(2,3)16-17-31(32-19-20-10-6-5-7-11-20)23-13-9-8-12-22(23)27(36)26(28(31)37)29-33-24-15-14-21(34-42(4,38)39)18-25(24)43(40,41)35-29/h5-15,18,32,34,36H,16-17,19H2,1-4H3,(H,33,35)

InChIKey

MVSDNTRNBHZZAB-UHFFFAOYSA-N

Compound name

N-[3-[4-(benzylamino)-4-(3,3-dimethylbutyl)-1-hydroxy-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]+	623.19924	239.6
[M+Na]+	645.18118	244.6
[M-H]-	621.18468	242.7
[M+NH4]+	640.22578	242.3
[M+K]+	661.15512	237.9
[M+H-H2O]+	605.18922	230.2
[M+HCOO]-	667.19016	240.7
[M+CH3COO]-	681.20581	260.3
[M+Na-2H]-	643.16663	249.5
[M]+	622.19141	243.3
[M]-	622.19251	243.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.19924

239.6

[M+Na]+

645.18118

244.6

[M-H]-

621.18468

242.7

[M+NH4]+

640.22578

242.3

[M+K]+

661.15512

237.9

[M+H-H2O]+

605.18922

230.2

[M+HCOO]-

667.19016

240.7

[M+CH3COO]-

681.20581

260.3

[M+Na-2H]-

643.16663

249.5

[M]+

622.19141

243.3

[M]-

622.19251

243.3

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

N-{3-[4-(benzylamino)-4-(3,3-dimethylbutyl)-1-hydroxy-3-oxo-3,4-dihydronaphthalen-2-yl]-1,1-dioxido-4h-1,2,4-benzothiadiazin-7-yl}methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe