Metabolite N-Desmethyleletriptan

Name
N-Desmethyleletriptan
Description
Not Available
Structure
Synonyms
N-Desmethyl eletriptan
External IDs
UK-135,800
UNII
6MOZ326Q5L
CAS number
153525-55-4
Weight
Average: 368.492
Monoisotopic: 368.155848712
Chemical Formula
C21H24N2O2S
InChI Key
HHTDENYTSCXDFO-GOSISDBHSA-N
InChI
InChI=1S/C21H24N2O2S/c24-26(25,19-6-2-1-3-7-19)12-10-16-8-9-21-20(13-16)17(15-23-21)14-18-5-4-11-22-18/h1-3,6-9,13,15,18,22-23H,4-5,10-12,14H2/t18-/m1/s1
IUPAC Name
5-[2-(benzenesulfonyl)ethyl]-3-{[(2R)-pyrrolidin-2-yl]methyl}-1H-indole
SMILES
O=S(=O)(CCC1=CC2=C(NC=C2C[C@H]2CCCN2)C=C1)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-024i-9251000000-b00779e440bb76607eff
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-079d99424ee361b46914
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-872990aa68262e213582
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-1729000000-a30ccf5e00f4ee3b68e6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-2279000000-22c3f50d0fe4661d2dbb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2902000000-c8626e9ae6f197919c44
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-7913000000-413876daf957e8fb5049
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-204.3758081
predicted
DarkChem Lite v0.1.0
[M-H]-176.46463
predicted
DeepCCS 1.0 (2019)
[M+H]+205.6350081
predicted
DarkChem Lite v0.1.0
[M+H]+178.82265
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.1637081
predicted
DarkChem Lite v0.1.0
[M+Na]+185.71225
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013919
ChemSpider
18858046
ChEBI
175736
ZINC
ZINC000077287124
Predicted Properties
PropertyValueSource
Water Solubility0.00183 mg/mLALOGPS
logP3.13ALOGPS
logP3.39Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)16.56Chemaxon
pKa (Strongest Basic)11.27Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area61.96 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity105.65 m3·mol-1Chemaxon
Polarizability40.89 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon