Metabolite 5-Hydroxyviloxazine glucuronide

Name

5-Hydroxyviloxazine glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 429.422
Monoisotopic: 429.163496073

Chemical Formula

C₁₉H₂₇NO₁₀

InChI Key

BLHLQODUMLCQSB-UHFFFAOYSA-N

InChI

InChI=1S/C19H27NO10/c1-2-26-12-4-3-10(7-13(12)28-9-11-8-20-5-6-27-11)29-19-16(23)14(21)15(22)17(30-19)18(24)25/h3-4,7,11,14-17,19-23H,2,5-6,8-9H2,1H3,(H,24,25)

IUPAC Name

6-{4-ethoxy-3-[(morpholin-2-yl)methoxy]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CCOC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1OCC1CNCCO1

Reactions

Viloxazine

5-Hydroxyviloxazine
- 5-Hydroxyviloxazine
  
  5-Hydroxyviloxazine glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0490200000-72cd6c316a1a88080262
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fb9-1455900000-cdcb393b2e082a926247
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0930100000-c220be69c28b82da63b1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udj-3967100000-94f95552a97bfe47bc5e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0w2c-2958400000-ebcc43b22af12685abc5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0943000000-95bd04fde31aabfbe7aa

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	186.74455	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.26941	predicted	DeepCCS 1.0 (2019)
[M+Na]+	196.43059	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	7.49 mg/mL	ALOGPS
logP	-0.51	ALOGPS
logP	-3.2	Chemaxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.53	Chemaxon
pKa (Strongest Basic)	8.19	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	156.17 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	99.19 m³·mol^-1	Chemaxon
Polarizability	42.69 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 5-Hydroxyviloxazine glucuronide

Structure for 5-Hydroxyviloxazine glucuronide

Collision Cross Sections (CCS)