PubChemLite - Chembl501671 (C32H36N4O7S2)

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)OC

InChI

InChI=1S/C32H36N4O7S2/c1-31(2,3)15-16-32(33-19-20-9-8-10-22(17-20)43-4)24-12-7-6-11-23(24)28(37)27(29(32)38)30-34-25-14-13-21(35-44(5,39)40)18-26(25)45(41,42)36-30/h6-14,17-18,33,35,37H,15-16,19H2,1-5H3,(H,34,36)

InChIKey

BWBRRJGLAOHIOF-UHFFFAOYSA-N

Compound name

N-[3-[4-(3,3-dimethylbutyl)-1-hydroxy-4-[(3-methoxyphenyl)methylamino]-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]+	653.20978	245.6
[M+Na]+	675.19172	250.1
[M-H]-	651.19522	248.7
[M+NH4]+	670.23632	247.0
[M+K]+	691.16566	244.5
[M+H-H2O]+	635.19976	236.1
[M+HCOO]-	697.20070	246.4
[M+CH3COO]-	711.21635	266.7
[M+Na-2H]-	673.17717	255.4
[M]+	652.20195	251.3
[M]-	652.20305	251.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.20978

245.6

[M+Na]+

675.19172

250.1

[M-H]-

651.19522

248.7

[M+NH4]+

670.23632

247.0

[M+K]+

691.16566

244.5

[M+H-H2O]+

635.19976

236.1

[M+HCOO]-

697.20070

246.4

[M+CH3COO]-

711.21635

266.7

[M+Na-2H]-

673.17717

255.4

[M]+

652.20195

251.3

[M]-

652.20305

251.3

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

Chembl501671

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe