Metabolite Lorazepam glucuronide

Name
Lorazepam glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
P0G8I56129
CAS number
Not Available
Weight
Average: 497.282
Monoisotopic: 496.044020976
Chemical Formula
C21H18Cl2N2O8
InChI Key
IWOJSSFCRQKNKN-IFBJMGMISA-N
InChI
InChI=1S/C21H18Cl2N2O8/c22-8-5-6-12-10(7-8)13(9-3-1-2-4-11(9)23)25-19(18(29)24-12)33-21-16(28)14(26)15(27)17(32-21)20(30)31/h1-7,14-17,19,21,26-28H,(H,24,29)(H,30,31)/t14-,15-,16+,17-,19?,21-/m0/s1
IUPAC Name
(2S,3S,4S,5R,6S)-6-{[7-chloro-5-(2-chlorophenyl)-2-hydroxy-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=C3Cl)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-MSsplash10-056r-9510300000-16b3846fccaf60501474
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0001900000-9de75d105b2b0f7bb7e6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000t-2200900000-a7605f7d37f2f92dfffc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fs-0114900000-0cc6c014cc1f7b2deff0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f8i-6319300000-8f90f52d505d9b095160
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00rj-0097200000-4b8b428b85caf7af2476
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-9332200000-35e3c66271356ac945c5
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-209.5770977
predicted
DarkChem Lite v0.1.0
[M-H]-198.86328
predicted
DeepCCS 1.0 (2019)
[M+H]+208.7602977
predicted
DarkChem Lite v0.1.0
[M+H]+201.25885
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.7161977
predicted
DarkChem Lite v0.1.0
[M+Na]+207.1715
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0041917
ChemSpider
56677
ChEBI
185278
Predicted Properties
PropertyValueSource
Water Solubility0.0765 mg/mLALOGPS
logP2.06ALOGPS
logP2.8Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)1.1Chemaxon
pKa (Strongest Basic)-1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area161.4 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity115.74 m3·mol-1Chemaxon
Polarizability46.01 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon