Metabolite mono-isopropyl-disopyramide

Name

mono-isopropyl-disopyramide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

T4H9FLX72T

CAS number

Not Available

Weight

Average: 297.3947
Monoisotopic: 297.184112373

Chemical Formula

C₁₈H₂₃N₃O

InChI Key

UWNSWIXIVDMCHZ-UHFFFAOYSA-N

InChI

InChI=1S/C18H23N3O/c1-14(2)20-13-11-18(17(19)22,15-8-4-3-5-9-15)16-10-6-7-12-21-16/h3-10,12,14,20H,11,13H2,1-2H3,(H2,19,22)

IUPAC Name

2-phenyl-4-[(propan-2-yl)amino]-2-(pyridin-2-yl)butanimidic acid

SMILES

CC(C)NCCC(C(O)=N)(C1=CC=CC=C1)C1=CC=CC=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00rx-8290000000-0dffd4842c9146481c97
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0190000000-b6ab82d99a97441f0d7b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-4090000000-0cd02d7eb59eb7cea58f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000b-0290000000-dd6c782651e5b6fe12e1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kg-1900000000-618a3d219b52ed67628d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9470000000-00f651786a4af21461fe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-7920000000-b7e0070916dd2069851f

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	184.6653492	predicted	DarkChem Lite v0.1.0
[M-H]-	172.36575	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.0619492	predicted	DarkChem Lite v0.1.0
[M+H]+	174.72375	predicted	DeepCCS 1.0 (2019)
[M+Na]+	184.6050492	predicted	DarkChem Lite v0.1.0
[M+Na]+	180.81688	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties