Metabolite Oxazepam glucuronide

Name
Oxazepam glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
26IK2C76NO
CAS number
Not Available
Weight
Average: 462.837
Monoisotopic: 462.082993301
Chemical Formula
C21H19ClN2O8
InChI Key
FIKQKGFUBZQEBL-IFBJMGMISA-N
InChI
InChI=1S/C21H19ClN2O8/c22-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)24-19(18(28)23-12)32-21-16(27)14(25)15(26)17(31-21)20(29)30/h1-8,14-17,19,21,25-27H,(H,23,28)(H,29,30)/t14-,15-,16+,17-,19?,21-/m0/s1
IUPAC Name
(2S,3S,4S,5R,6S)-6-[(7-chloro-2-hydroxy-5-phenyl-3H-1,4-benzodiazepin-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
O[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N=C2O)O[C@@H]([C@H]1O)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052f-9514200000-8a2a3205c1edadc7b259
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0010900000-efa2db87c0e48b1c65c4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1503900000-1c3cd3a6008785081e08
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01pa-0252900000-fc7b43f624c970cbf63c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014r-5394300000-a97f8d3ce50ca0e0ce8b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0092000000-0f23fa71a7d3c8682397
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-054x-9422000000-d8b86751eb3587a441c1
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-210.7641629
predicted
DarkChem Lite v0.1.0
[M-H]-194.8302
predicted
DeepCCS 1.0 (2019)
[M+H]+210.7889629
predicted
DarkChem Lite v0.1.0
[M+H]+197.22575
predicted
DeepCCS 1.0 (2019)
[M+Na]+210.2779629
predicted
DarkChem Lite v0.1.0
[M+Na]+203.13849
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0041969
ChemSpider
141329
ChEBI
168654
Predicted Properties
PropertyValueSource
Water Solubility0.101 mg/mLALOGPS
logP1.37ALOGPS
logP2.2Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)1.3Chemaxon
pKa (Strongest Basic)-0.91Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area161.4 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity110.93 m3·mol-1Chemaxon
Polarizability44.29 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon