PubChemLite - Chembl452386 (C30H32N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(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/C30H32N4O6S2/c1-19(2)15-16-30(31-18-20-9-5-4-6-10-20)23-12-8-7-11-22(23)27(35)26(28(30)36)29-32-24-14-13-21(33-41(3,37)38)17-25(24)42(39,40)34-29/h4-14,17,19,31,33,35H,15-16,18H2,1-3H3,(H,32,34)

InChIKey

BYLBOUQFELITFY-UHFFFAOYSA-N

Compound name

N-[3-[4-(benzylamino)-1-hydroxy-4-(3-methylbutyl)-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]+	609.18361	233.0
[M+Na]+	631.16555	238.0
[M-H]-	607.16905	236.3
[M+NH4]+	626.21015	236.1
[M+K]+	647.13949	231.2
[M+H-H2O]+	591.17359	223.6
[M+HCOO]-	653.17453	235.0
[M+CH3COO]-	667.19018	258.6
[M+Na-2H]-	629.15100	241.1
[M]+	608.17578	236.6
[M]-	608.17688	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.18361

233.0

[M+Na]+

631.16555

238.0

[M-H]-

607.16905

236.3

[M+NH4]+

626.21015

236.1

[M+K]+

647.13949

231.2

[M+H-H2O]+

591.17359

223.6

[M+HCOO]-

653.17453

235.0

[M+CH3COO]-

667.19018

258.6

[M+Na-2H]-

629.15100

241.1

[M]+

608.17578

236.6

[M]-

608.17688

236.6

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

Chembl452386

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe