Metabolite N-Desmethylzolmitriptan

Name
N-Desmethylzolmitriptan
Description
Not Available
Structure
Synonyms
Not Available
UNII
UP93V5RS6K
CAS number
Not Available
Weight
Average: 273.336
Monoisotopic: 273.147726864
Chemical Formula
C15H19N3O2
InChI Key
QGGCHSMZXKNGCK-LBPRGKRZSA-N
InChI
InChI=1S/C15H19N3O2/c1-16-5-4-11-8-17-14-3-2-10(7-13(11)14)6-12-9-20-15(19)18-12/h2-3,7-8,12,16-17H,4-6,9H2,1H3,(H,18,19)/t12-/m0/s1
IUPAC Name
(4S)-4-({3-[2-(methylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one
SMILES
[H]N1C([H])=C(C2=C([H])C(=C([H])C([H])=C12)C([H])([H])[C@]1([H])N([H])C(=O)OC1([H])[H])C([H])([H])C([H])([H])NC([H])([H])[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-2c0aeb47c643d10b744d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0290000000-1ba0de5dab4aa9f93da1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1090000000-9b23b949fd722390cdec
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00bc-1190000000-a61396f5558ec0308c0c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pdm-0970000000-853ce0dc7ff350201491
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-7690000000-0be38afe5ca5f351e363
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-158.5489
predicted
DeepCCS 1.0 (2019)
[M+H]+160.44432
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.44397
predicted
DeepCCS 1.0 (2019)
ChemSpider
155407
ZINC
ZINC000005996379
Predicted Properties
PropertyValueSource
Water Solubility0.116 mg/mLALOGPS
logP1.5ALOGPS
logP1.66Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)13.12Chemaxon
pKa (Strongest Basic)10.31Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area66.15 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity77.14 m3·mol-1Chemaxon
Polarizability29.81 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon