Metabolite Desvenlafaxine O-glucuronide

Name

Desvenlafaxine O-glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 439.505
Monoisotopic: 439.220617027

Chemical Formula

C₂₂H₃₃NO₈

InChI Key

GRDOISGIGBUYGA-FRYOACGXSA-N

InChI

InChI=1S/C22H33NO8/c1-23(2)12-15(22(29)10-4-3-5-11-22)13-6-8-14(9-7-13)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h6-9,15-19,21,24-26,29H,3-5,10-12H2,1-2H3,(H,27,28)/t15?,16-,17-,18+,19-,21?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-{4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CN(C)CC(C1=CC=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1(O)CCCCC1

Reactions

Desvenlafaxine

Desvenlafaxine O-glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0abd-6062900000-a32d1d5f9c9e40dff10b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01p9-1434900000-8c3da37216589eceaae4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9024300000-28274a9b7e14a9f4e09a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03ei-4597200000-483d3bb752907d4cb80e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9305100000-92907059f0a035a19007
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03xr-2393200000-4cc55f3d1465c62a96f3

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	203.32608	predicted	DeepCCS 1.0 (2019)
[M+H]+	205.33955	predicted	DeepCCS 1.0 (2019)
[M+Na]+	211.2521	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 24022589

Predicted Properties

Property	Value	Source
Water Solubility	1.89 mg/mL	ALOGPS
logP	0.66	ALOGPS
logP	-2.1	Chemaxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.96	Chemaxon
pKa (Strongest Basic)	8.9	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	139.92 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	110.55 m³·mol^-1	Chemaxon
Polarizability	45.77 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 Desvenlafaxine O-glucuronide

Structure for Desvenlafaxine O-glucuronide

Collision Cross Sections (CCS)