Metabolite methoxyzolpidem

Name
methoxyzolpidem
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 339.395
Monoisotopic: 339.158291548
Chemical Formula
C19H21N3O3
InChI Key
OQTVDLUCOCICRN-UHFFFAOYSA-N
InChI
InChI=1S/C19H21N3O3/c1-12-10-22-15(8-18(25)21(2)3)19(20-17(22)9-16(12)24)14-6-4-13(11-23)5-7-14/h4-7,9-10,23-24H,8,11H2,1-3H3
IUPAC Name
2-{7-hydroxy-2-[4-(hydroxymethyl)phenyl]-6-methylimidazo[1,2-a]pyridin-3-yl}-N,N-dimethylacetamide
SMILES
[H]C1=C([H])C(=C([H])C([H])=C1CO)C1=C(N2C([H])=C(C(O)=C([H])C2=N1)C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0029000000-dcb4ffc900d8a429ea09
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0029000000-937a25bdf8d6f4c8a39b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0029000000-efb40c98bf687cad31ec
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zmr-3095000000-1aab4cbc5be7e7fccb4e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-0090000000-270ca6ef183de4dd080e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-007c-2290000000-9064b9d8367fa2b39b28
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-186.11298
predicted
DeepCCS 1.0 (2019)
[M+H]+188.0084
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.65915
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.131 mg/mLALOGPS
logP1.87ALOGPS
logP1.43Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)8.52Chemaxon
pKa (Strongest Basic)5.12Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area78.07 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity97.34 m3·mol-1Chemaxon
Polarizability37.28 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon