Metabolite N,O-didesmethylvenlafaxine glucuronide

Name

N,O-didesmethylvenlafaxine glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

1H23L3816Q

CAS number

Not Available

Weight

Average: 425.4727
Monoisotopic: 425.204966973

Chemical Formula

C₂₁H₃₁NO₈

InChI Key

UDNAJOOLWIWCAW-SQBZNDFJSA-N

InChI

InChI=1S/C21H31NO8/c1-22-11-14(21(28)9-3-2-4-10-21)12-5-7-13(8-6-12)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h5-8,14-18,20,22-25,28H,2-4,9-11H2,1H3,(H,26,27)/t14?,15-,16-,17+,18-,20+/m0/s1

IUPAC Name

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

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9003100000-0d06e3e0ccb1ccd20729
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0054900000-30fffb3b276863d3e847
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1113900000-131f3403850d5145d79e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-005c-9214300000-21320a3d06cfacdadd39
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02wc-8559200000-1f53abde7cea568cfcba
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05ai-6459200000-3d34ae3ad9d68a8a0638
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05mn-6195000000-e8226c8b5128a593895d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	219.0540445	predicted	DarkChem Lite v0.1.0
[M-H]-	199.36893	predicted	DeepCCS 1.0 (2019)
[M+H]+	220.9212445	predicted	DarkChem Lite v0.1.0
[M+H]+	201.26433	predicted	DeepCCS 1.0 (2019)
[M+Na]+	219.9852445	predicted	DarkChem Lite v0.1.0
[M+Na]+	206.9962	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061167
ChemSpider: 32700206
ChEBI: 149475

Predicted Properties

Property	Value	Source
Water Solubility	2.81 mg/mL	ALOGPS
logP	0.11	ALOGPS
logP	-2.2	Chemaxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.96	Chemaxon
pKa (Strongest Basic)	9.77	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	148.71 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	105.26 m³·mol^-1	Chemaxon
Polarizability	43.83 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 N,O-didesmethylvenlafaxine glucuronide

Structure for N,O-didesmethylvenlafaxine glucuronide

Collision Cross Sections (CCS)