PubChemLite - Chembl506703 (C37H38N4O6S2)

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=C(C=C5)C6=CC=CC=C6

InChI

InChI=1S/C37H38N4O6S2/c1-36(2,3)20-21-37(38-23-24-14-16-26(17-15-24)25-10-6-5-7-11-25)29-13-9-8-12-28(29)33(42)32(34(37)43)35-39-30-19-18-27(40-48(4,44)45)22-31(30)49(46,47)41-35/h5-19,22,38,40,42H,20-21,23H2,1-4H3,(H,39,41)

InChIKey

SMRSETDCEFPKHF-UHFFFAOYSA-N

Compound name

N-[3-[4-(3,3-dimethylbutyl)-1-hydroxy-3-oxo-4-[(4-phenylphenyl)methylamino]naphthalen-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]+	699.23055	256.5
[M+Na]+	721.21249	260.6
[M-H]-	697.21599	262.0
[M+NH4]+	716.25709	255.6
[M+K]+	737.18643	253.9
[M+H-H2O]+	681.22053	244.9
[M+HCOO]-	743.22147	256.9
[M+CH3COO]-	757.23712	258.0
[M+Na-2H]-	719.19794	266.0
[M]+	698.22272	259.6
[M]-	698.22382	259.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.23055

256.5

[M+Na]+

721.21249

260.6

[M-H]-

697.21599

262.0

[M+NH4]+

716.25709

255.6

[M+K]+

737.18643

253.9

[M+H-H2O]+

681.22053

244.9

[M+HCOO]-

743.22147

256.9

[M+CH3COO]-

757.23712

258.0

[M+Na-2H]-

719.19794

266.0

[M]+

698.22272

259.6

[M]-

698.22382

259.6

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

Chembl506703

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe