Metabolite Zolpidem carboxylic acid derivative (M2)

Name
Zolpidem carboxylic acid derivative (M2)
Description
Not Available
Structure
Synonyms
Not Available
UNII
9XFN6PR11W
CAS number
Not Available
Weight
Average: 337.3725
Monoisotopic: 337.142641489
Chemical Formula
C19H19N3O3
InChI Key
RFUGIBAONXDHRM-UHFFFAOYSA-N
InChI
InChI=1S/C19H19N3O3/c1-12-4-6-13(7-5-12)18-15(10-17(23)21(2)3)22-11-14(19(24)25)8-9-16(22)20-18/h4-9,11H,10H2,1-3H3,(H,24,25)
IUPAC Name
3-[(dimethylcarbamoyl)methyl]-2-(4-methylphenyl)imidazo[1,2-a]pyridine-6-carboxylic acid
SMILES
CN(C)C(=O)CC1=C(N=C2C=CC(=CN12)C(O)=O)C1=CC=C(C)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-9a3dfe799eb3f7a5a0ee
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-0029000000-7f3463ee338b21c2d1d1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-0069000000-e3a483f344987eaadcd0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-0090000000-b2fdb0d1e10667fa6728
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0091000000-51ab51a21d51d2fe355e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-0090000000-b25fc007257fc4cdb7ee
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-198.9277617
predicted
DarkChem Lite v0.1.0
[M-H]-178.5876
predicted
DeepCCS 1.0 (2019)
[M+H]+199.2443617
predicted
DarkChem Lite v0.1.0
[M+H]+180.9456
predicted
DeepCCS 1.0 (2019)
[M+Na]+188.0883
predicted
DeepCCS 1.0 (2019)
ChemSpider
22547353
ZINC
ZINC000022067506
Predicted Properties
PropertyValueSource
Water Solubility0.0399 mg/mLALOGPS
logP2.55ALOGPS
logP1.03Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)3.43Chemaxon
pKa (Strongest Basic)4.63Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area74.91 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity95.8 m3·mol-1Chemaxon
Polarizability36.34 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon