Metabolite N,N'-didebutyl-dronedarone

Name

N,N'-didebutyl-dronedarone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 444.55
Monoisotopic: 444.171893184

Chemical Formula

C₂₃H₂₈N₂O₅S

InChI Key

TVLGVJVGVCTVFI-UHFFFAOYSA-N

InChI

InChI=1S/C23H28N2O5S/c1-3-4-6-21-22(19-15-17(25-31(2,27)28)9-12-20(19)30-21)23(26)16-7-10-18(11-8-16)29-14-5-13-24/h7-12,15,25H,3-6,13-14,24H2,1-2H3

IUPAC Name

N-{3-[4-(3-aminopropoxy)benzoyl]-2-butyl-1-benzofuran-5-yl}methanesulfonamide

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-0000900000-895287c9e7a16558941b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0009300000-a4de8110e117f9e1f821
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-f4a2ad46cdb10af9123f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ug1-1109500000-582a3e5ea30be651e236
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0109000000-2c3ae25b31f3e0200b99
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006y-7936200000-de243e971536ec174ba4

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	204.55005	predicted	DeepCCS 1.0 (2019)
[M+H]+	206.91557	predicted	DeepCCS 1.0 (2019)
[M+Na]+	213.0012	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties