Metabolite Norfluoxetine glucuronide

Name

Norfluoxetine glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 487.4231
Monoisotopic: 487.145401364

Chemical Formula

C₂₂H₂₄F₃NO₈

InChI Key

LUIHTMWIRNJSNW-FRYOACGXSA-N

InChI

InChI=1S/C22H24F3NO8/c23-22(24,25)13-6-8-14(9-7-13)32-15(12-4-2-1-3-5-12)10-11-26-34-21-18(29)16(27)17(28)19(33-21)20(30)31/h1-9,15-19,21,26-29H,10-11H2,(H,30,31)/t15?,16-,17-,18+,19-,21?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[({3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl}amino)oxy]oxane-2-carboxylic acid

SMILES

O[C@@H]1[C@@H](O)C(ONCCC(OC2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O

Reactions

Fluoxetine

Norfluoxetine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0pbc-9113100000-7fd9e1ddb3cf4d13bcd0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-057r-0900500000-379701bcfbb9d5f6402b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0079-0407900000-6fcfca85a823b398a92d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00or-0954500000-46a18b00c1fc5369213e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-2901100000-a4f6c9f8936a858d437c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ba-4389500000-8584754dd1c2e7643599
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-5901100000-f686d6a426094c068164

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	219.3222209	predicted	DarkChem Lite v0.1.0
[M-H]-	198.75479	predicted	DeepCCS 1.0 (2019)
[M+H]+	217.8459209	predicted	DarkChem Lite v0.1.0
[M+H]+	201.15036	predicted	DeepCCS 1.0 (2019)
[M+Na]+	217.7564209	predicted	DarkChem Lite v0.1.0
[M+Na]+	207.39053	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061170
ChemSpider: 35031863

Predicted Properties

Property	Value	Source
Water Solubility	0.169 mg/mL	ALOGPS
logP	1.71	ALOGPS
logP	0.45	Chemaxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.03	Chemaxon
pKa (Strongest Basic)	4.68	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	137.71 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	119.86 m³·mol^-1	Chemaxon
Polarizability	44.78 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Norfluoxetine glucuronide

Structure for Norfluoxetine glucuronide

Collision Cross Sections (CCS)