PubChemLite - Chembl454482 (C32H33N5O6S2)

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)C#N

InChI

InChI=1S/C32H33N5O6S2/c1-31(2,3)15-16-32(34-19-21-11-9-20(18-33)10-12-21)24-8-6-5-7-23(24)28(38)27(29(32)39)30-35-25-14-13-22(36-44(4,40)41)17-26(25)45(42,43)37-30/h5-14,17,34,36,38H,15-16,19H2,1-4H3,(H,35,37)

InChIKey

BMOSWTYNWOCYPF-UHFFFAOYSA-N

Compound name

N-[3-[4-[(4-cyanophenyl)methylamino]-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]+	648.19454	264.9
[M+Na]+	670.17648	272.7
[M-H]-	646.17998	266.8
[M+NH4]+	665.22108	266.1
[M+K]+	686.15042	263.6
[M+H-H2O]+	630.18452	250.0
[M+HCOO]-	692.18546	263.1
[M+CH3COO]-	706.20111	268.5
[M+Na-2H]-	668.16193	270.7
[M]+	647.18671	263.1
[M]-	647.18781	263.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.19454

264.9

[M+Na]+

670.17648

272.7

[M-H]-

646.17998

266.8

[M+NH4]+

665.22108

266.1

[M+K]+

686.15042

263.6

[M+H-H2O]+

630.18452

250.0

[M+HCOO]-

692.18546

263.1

[M+CH3COO]-

706.20111

268.5

[M+Na-2H]-

668.16193

270.7

[M]+

647.18671

263.1

[M]-

647.18781

263.1

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

Chembl454482

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe