Metabolite Deaminated N,N′-didebutyl-dronedarone

Name

Deaminated N,N′-didebutyl-dronedarone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

N9M9R8L6HY

CAS number

Not Available

Weight

Average: 445.53
Monoisotopic: 445.155908767

Chemical Formula

C₂₃H₂₇NO₆S

InChI Key

KOCBODZSBFXCPL-UHFFFAOYSA-N

InChI

InChI=1S/C23H27NO6S/c1-3-4-6-21-22(19-15-17(24-31(2,27)28)9-12-20(19)30-21)23(26)16-7-10-18(11-8-16)29-14-5-13-25/h7-12,15,24-25H,3-6,13-14H2,1-2H3

IUPAC Name

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

SMILES

CCCCC1=C(C(=O)C2=CC=C(OCCCO)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	splash10-0002-0000900000-bd067015961cf2f0936c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000l-0009500000-aeae49e554a352f9d23d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ug0-1109500000-6a566a615443baf6b264
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0009100000-cb7d40d7e7f6d568233e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0077-3946200000-e214487268e7e066e15b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-0109000000-005c271069ff2c0c5e25

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.30727	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.66527	predicted	DeepCCS 1.0 (2019)
[M+Na]+	214.75844	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties