Metabolite 2-Ethyl-1,5-dimethyl-3,3-diphenylpyrrolinium (EDDP)

Name

2-Ethyl-1,5-dimethyl-3,3-diphenylpyrrolinium (EDDP)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Z3LC48U94I

CAS number

Not Available

Weight

Average: 277.4033
Monoisotopic: 277.183049741

Chemical Formula

C₂₀H₂₃N

InChI Key

AJRJPORIQGYFMT-RMOCHZDMSA-N

InChI

InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+

IUPAC Name

(2E)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine

SMILES

C\C=C1\N(C)C(C)CC1(C1=CC=CC=C1)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-b946861b43080af62744
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-3259f1bf1484af53b9c3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-4090000000-1ec19899e42b57764be2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0190000000-937e5768da95b10a00d8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00mo-1930000000-737e5bc2f7f1d0e81d66
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4j-1690000000-8fcdeef30d50b46c26ae

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	171.11804	predicted	DeepCCS 1.0 (2019)
[M+H]+	173.47604	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.35326	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties