Metabolite Olanzapine 10-N-glucuronide

Name

Olanzapine 10-N-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

A432W914YR

CAS number

Not Available

Weight

Average: 488.56
Monoisotopic: 488.172955812

Chemical Formula

C₂₃H₂₈N₄O₆S

InChI Key

GAMKTHIOQWRUNL-UHFFFAOYSA-N

InChI

InChI=1S/C23H28N4O6S/c1-12-11-13-20(26-9-7-25(2)8-10-26)24-14-5-3-4-6-15(14)27(22(13)34-12)21-18(30)16(28)17(29)19(33-21)23(31)32/h3-6,11,16-19,21,28-30H,7-10H2,1-2H3,(H,31,32)

IUPAC Name

3,4,5-trihydroxy-6-[5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),5,8,10,12-hexaen-2-yl]oxane-2-carboxylic acid

SMILES

CN1CCN(CC1)C1=NC2=CC=CC=C2N(C2OC(C(O)C(O)C2O)C(O)=O)C2=C1C=C(C)S2

Reactions

Olanzapine

Olanzapine 10-N-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dr-0109600000-fe84b5d5f03c92540687
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01p9-0408900000-1a341aa3f665d036be98
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-515cd0d055d45296b3f7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0009200000-3057e2d277cf1491d387
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0079300000-22307c2122722478acd5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-2039400000-ef6eb74a9f57b4aa59a4

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	204.27715	predicted	DeepCCS 1.0 (2019)
[M+H]+	206.67273	predicted	DeepCCS 1.0 (2019)
[M+Na]+	212.76083	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 22378579

Predicted Properties

Property	Value	Source
Water Solubility	0.296 mg/mL	ALOGPS
logP	0.6	ALOGPS
logP	-1.2	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.15	Chemaxon
pKa (Strongest Basic)	7.23	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	129.3 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	126.3 m³·mol^-1	Chemaxon
Polarizability	50.43 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Olanzapine 10-N-glucuronide

Structure for Olanzapine 10-N-glucuronide

Collision Cross Sections (CCS)