PubChemLite - Dronedarone (C31H44N2O5S)

Structural Information

Molecular Formula

SMILES

CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC

InChI

InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3

InChIKey

ZQTNQVWKHCQYLQ-UHFFFAOYSA-N

Compound name

N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-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]+	557.30438	243.5
[M+Na]+	579.28632	246.4
[M-H]-	555.28982	251.6
[M+NH4]+	574.33092	249.9
[M+K]+	595.26026	242.8
[M+H-H2O]+	539.29436	233.8
[M+HCOO]-	601.29530	259.2
[M+CH3COO]-	615.31095	260.1
[M+Na-2H]-	577.27177	241.2
[M]+	556.29655	257.1
[M]-	556.29765	257.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.30438

243.5

[M+Na]+

579.28632

246.4

[M-H]-

555.28982

251.6

[M+NH4]+

574.33092

249.9

[M+K]+

595.26026

242.8

[M+H-H2O]+

539.29436

233.8

[M+HCOO]-

601.29530

259.2

[M+CH3COO]-

615.31095

260.1

[M+Na-2H]-

577.27177

241.2

[M]+

556.29655

257.1

[M]-

556.29765

257.1

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

Dronedarone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe