Metabolite C-dealkyl-dronedarone

Name

C-dealkyl-dronedarone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 307.434
Monoisotopic: 307.214743798

Chemical Formula

C₁₈H₂₉NO₃

InChI Key

SPPUXULYIUEQMC-UHFFFAOYSA-N

InChI

InChI=1S/C18H29NO3/c1-3-5-12-19(13-6-4-2)14-7-15-22-17-10-8-16(9-11-17)18(20)21/h8-11H,3-7,12-15H2,1-2H3,(H,20,21)

IUPAC Name

4-[3-(dibutylamino)propoxy]benzoic acid

SMILES

CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-0694000000-a1e73c2b37ae5f1790af
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2659000000-dcd119f53badd7c8bdd4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-5791000000-fe880cd619a1803208d2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-18333402c0fcbea2730e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00fu-2900000000-96fc0b9068f8f0c384b1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9540000000-40a128275a5248c05fa2

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.65001	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.00801	predicted	DeepCCS 1.0 (2019)
[M+Na]+	183.41249	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties