Metabolite 2-Ethyl-5-methyl-3,3-diphenyl-1-pyrroline (EMDP)

Name

2-Ethyl-5-methyl-3,3-diphenyl-1-pyrroline (EMDP)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 263.3767
Monoisotopic: 263.167399677

Chemical Formula

C₁₉H₂₁N

InChI Key

UPZKJIHNKKJIKX-UHFFFAOYSA-N

InChI

InChI=1S/C19H21N/c1-3-18-19(14-15(2)20-18,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,3,14H2,1-2H3

IUPAC Name

5-ethyl-2-methyl-4,4-diphenyl-3,4-dihydro-2H-pyrrole

SMILES

CCC1=NC(C)CC1(C1=CC=CC=C1)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00o1-2790000000-f8d27b09936ac747df65
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0190000000-bd6f31c03cdfade7ba73
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-1190000000-ddfe2c350aead26b34c0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0090000000-2f18086754704c6eeb28
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0090000000-4b8f39b2ac1bdcf2d4e9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-1010-1930000000-1c58ad94d8bccecec702
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a59-0920000000-60c5126027f186197ae3

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	175.6088806	predicted	DarkChem Lite v0.1.0
[M-H]-	164.93727	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.9366806	predicted	DarkChem Lite v0.1.0
[M+H]+	167.29527	predicted	DeepCCS 1.0 (2019)
[M+Na]+	175.8805806	predicted	DarkChem Lite v0.1.0
[M+Na]+	173.38841	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties