PubChemLite - Chembl520269 (C29H35N3O6S)

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)OCC(=O)N)O)CCC(C)C

InChI

InChI=1S/C29H35N3O6S/c1-17(2)11-13-29(14-12-18(3)4)21-8-6-5-7-20(21)26(34)25(27(29)35)28-31-22-10-9-19(38-16-24(30)33)15-23(22)39(36,37)32-28/h5-10,15,17-18,34H,11-14,16H2,1-4H3,(H2,30,33)(H,31,32)

InChIKey

OCQWLZBAKSULMT-UHFFFAOYSA-N

Compound name

2-[[3-[1-hydroxy-4,4-bis(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide

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]+	554.23198	228.0
[M+Na]+	576.21392	232.8
[M-H]-	552.21742	229.0
[M+NH4]+	571.25852	233.9
[M+K]+	592.18786	227.9
[M+H-H2O]+	536.22196	219.2
[M+HCOO]-	598.22290	231.7
[M+CH3COO]-	612.23855	252.3
[M+Na-2H]-	574.19937	227.2
[M]+	553.22415	232.7
[M]-	553.22525	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.23198

228.0

[M+Na]+

576.21392

232.8

[M-H]-

552.21742

229.0

[M+NH4]+

571.25852

233.9

[M+K]+

592.18786

227.9

[M+H-H2O]+

536.22196

219.2

[M+HCOO]-

598.22290

231.7

[M+CH3COO]-

612.23855

252.3

[M+Na-2H]-

574.19937

227.2

[M]+

553.22415

232.7

[M]-

553.22525

232.7

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

Chembl520269

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe