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
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
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00o1-2790000000-f8d27b09936ac747df65
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0190000000-bd6f31c03cdfade7ba73
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-1190000000-ddfe2c350aead26b34c0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-2f18086754704c6eeb28
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-4b8f39b2ac1bdcf2d4e9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-1010-1930000000-1c58ad94d8bccecec702
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-0920000000-60c5126027f186197ae3
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[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)
Human Metabolome Database
HMDB0060672
KEGG Compound
C16660
ChemSpider
8055045
ChEBI
80646
ChEMBL
CHEMBL3542312
Predicted Properties
PropertyValueSource
Water Solubility0.000272 mg/mLALOGPS
logP5.56ALOGPS
logP5.05Chemaxon
logS-6ALOGPS
pKa (Strongest Basic)8.23Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area12.36 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity94.85 m3·mol-1Chemaxon
Polarizability31 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon