Metabolite Lormetazepam glucuronide

Name

Lormetazepam glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 511.31
Monoisotopic: 510.059671

Chemical Formula

C₂₂H₂₀Cl₂N₂O₈

InChI Key

NBILRGWHLWNKBM-RYQNVSPKSA-N

InChI

InChI=1S/C22H20Cl2N2O8/c1-26-13-7-6-9(23)8-11(13)14(10-4-2-3-5-12(10)24)25-19(20(26)30)34-22-17(29)15(27)16(28)18(33-22)21(31)32/h2-8,15-19,22,27-29H,1H3,(H,31,32)/t15-,16-,17+,18-,19?,22-/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CN1C2=CC=C(Cl)C=C2C(=NC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C1=O)C1=CC=CC=C1Cl

Reactions

Lormetazepam

Lormetazepam glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-0009120000-d0d4aa5eda7e7c60cb2f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053s-8392260000-e6a243cef0ab5ec879a3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002s-0279010000-46dbda110fb0a138c4d9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-2036920000-76fb94eb7a12e42e5f31
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-017s-0097200000-bbd9e1fb436e320be740
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-2259300000-80e9b278e36490e9db2e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	203.79295	predicted	DeepCCS 1.0 (2019)
[M+H]+	205.61783	predicted	DeepCCS 1.0 (2019)
[M+Na]+	211.22366	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 137747

Predicted Properties

Property	Value	Source
Water Solubility	0.0849 mg/mL	ALOGPS
logP	2	ALOGPS
logP	1.94	Chemaxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.93	Chemaxon
pKa (Strongest Basic)	-2.2	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	149.12 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	118.1 m³·mol^-1	Chemaxon
Polarizability	47.55 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Lormetazepam glucuronide

Structure for Lormetazepam glucuronide

Collision Cross Sections (CCS)