PubChemLite - Schembl3918088 (C33H38N4O6S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)CNC2(C3=CC=CC=C3C(=C(C2=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)NS(=O)(=O)C)O)CCC(C)(C)C

InChI

InChI=1S/C33H38N4O6S2/c1-20-10-9-11-21(2)24(20)19-34-33(17-16-32(3,4)5)25-13-8-7-12-23(25)29(38)28(30(33)39)31-35-26-15-14-22(36-44(6,40)41)18-27(26)45(42,43)37-31/h7-15,18,34,36,38H,16-17,19H2,1-6H3,(H,35,37)

InChIKey

RGLQGAGMCKRGQY-UHFFFAOYSA-N

Compound name

N-[3-[4-(3,3-dimethylbutyl)-4-[(2,6-dimethylphenyl)methylamino]-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]+	651.23055	247.2
[M+Na]+	673.21249	252.4
[M-H]-	649.21599	250.4
[M+NH4]+	668.25709	249.1
[M+K]+	689.18643	245.9
[M+H-H2O]+	633.22053	237.8
[M+HCOO]-	695.22147	247.4
[M+CH3COO]-	709.23712	268.5
[M+Na-2H]-	671.19794	255.3
[M]+	650.22272	252.3
[M]-	650.22382	252.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.23055

247.2

[M+Na]+

673.21249

252.4

[M-H]-

649.21599

250.4

[M+NH4]+

668.25709

249.1

[M+K]+

689.18643

245.9

[M+H-H2O]+

633.22053

237.8

[M+HCOO]-

695.22147

247.4

[M+CH3COO]-

709.23712

268.5

[M+Na-2H]-

671.19794

255.3

[M]+

650.22272

252.3

[M]-

650.22382

252.3

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

Schembl3918088

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe