Metabolite 4-hydroxyatomoxetine-O-glucuronide

Name

4-hydroxyatomoxetine-O-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

UUS82IU3JO

CAS number

Not Available

Weight

Average: 421.446
Monoisotopic: 421.173666833

Chemical Formula

C₂₁H₂₇NO₈

InChI Key

QSQZPCGVAXGEAS-XMCWUVTKSA-N

InChI

InChI=1S/C21H27NO8/c1-22-10-9-14(12-5-3-2-4-6-12)28-15-8-7-13(23)11-16(15)29-21-19(26)17(24)18(25)20(27)30-21/h2-8,11,14,17-27H,9-10H2,1H3/t14-,17?,18?,19?,20?,21?/m1/s1

IUPAC Name

6-{5-hydroxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy}oxane-2,3,4,5-tetrol

SMILES

CNCC[C@@H](OC1=CC=C(O)C=C1OC1OC(O)C(O)C(O)C1O)C1=CC=CC=C1

Reactions

Atomoxetine

4-hydroxyatomoxetine
- 4-hydroxyatomoxetine
  
  4-hydroxyatomoxetine-O-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aou-2910100000-75201a243f20ac024ed0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0922500000-29b4082788c67877bddf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9821000000-99c750d3b05347f4b4b3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-3923000000-fd013cc934110591e5bc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06di-1920000000-729d43a1b3ec13168674
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-2931000000-9b79bb263da36c00c4ec

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	190.86266	predicted	DeepCCS 1.0 (2019)
[M+H]+	193.22067	predicted	DeepCCS 1.0 (2019)
[M+Na]+	199.9348	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.98 mg/mL	ALOGPS
logP	0.96	ALOGPS
logP	0.093	Chemaxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	10.1	Chemaxon
pKa (Strongest Basic)	9.52	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	140.87 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	105.57 m³·mol^-1	Chemaxon
Polarizability	42.91 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 4-hydroxyatomoxetine-O-glucuronide

Structure for 4-hydroxyatomoxetine-O-glucuronide

Collision Cross Sections (CCS)