PubChemLite - Chembl454014 (C35H36N4O6S2)

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=CC6=CC=CC=C6C=C5

InChI

InChI=1S/C35H36N4O6S2/c1-34(2,3)17-18-35(36-21-22-13-14-23-9-5-6-10-24(23)19-22)27-12-8-7-11-26(27)31(40)30(32(35)41)33-37-28-16-15-25(38-46(4,42)43)20-29(28)47(44,45)39-33/h5-16,19-20,36,38,40H,17-18,21H2,1-4H3,(H,37,39)

InChIKey

RVURIWXELGVDTH-UHFFFAOYSA-N

Compound name

N-[3-[4-(3,3-dimethylbutyl)-1-hydroxy-4-(naphthalen-2-ylmethylamino)-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]+	673.21492	249.5
[M+Na]+	695.19686	254.2
[M-H]-	671.20036	252.8
[M+NH4]+	690.24146	250.8
[M+K]+	711.17080	247.9
[M+H-H2O]+	655.20490	238.8
[M+HCOO]-	717.20584	248.8
[M+CH3COO]-	731.22149	251.4
[M+Na-2H]-	693.18231	260.8
[M]+	672.20709	253.6
[M]-	672.20819	253.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.21492

249.5

[M+Na]+

695.19686

254.2

[M-H]-

671.20036

252.8

[M+NH4]+

690.24146

250.8

[M+K]+

711.17080

247.9

[M+H-H2O]+

655.20490

238.8

[M+HCOO]-

717.20584

248.8

[M+CH3COO]-

731.22149

251.4

[M+Na-2H]-

693.18231

260.8

[M]+

672.20709

253.6

[M]-

672.20819

253.6

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

Chembl454014

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe