Metabolite 6-β-hydrocodol

Name

6-β-hydrocodol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

9H2016E13H

CAS number

Not Available

Weight

Average: 301.386
Monoisotopic: 301.167793605

Chemical Formula

C₁₈H₂₃NO₃

InChI Key

RBOXVHNMENFORY-KEMUOJQUSA-N

InChI

InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13+,17-,18-/m0/s1

IUPAC Name

(1S,5R,13R,14R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-ol

SMILES

[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@H]2O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0009000000-64bcbcc1c824a7e9461f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0009000000-9fb44b80ffaa24d991b4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0029000000-2394e373e27bb522d111
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0039000000-cc5e53cd2d1d136f7e75
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-2091000000-8dee0d580487f5c8a97c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zir-0092000000-b4b73651dbbc8973ce14

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	173.4625872	predicted	DarkChem Lite v0.1.0
[M-H]-	173.23308	predicted	DeepCCS 1.0 (2019)
[M+H]+	173.6814872	predicted	DarkChem Lite v0.1.0
[M+H]+	175.62865	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.2412872	predicted	DarkChem Lite v0.1.0
[M+Na]+	182.82903	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 4591214
ChEMBL: CHEMBL3187185
ZINC: ZINC000001707685

Predicted Properties

Property	Value	Source
logP	1.55	Chemaxon
pKa (Strongest Acidic)	14.15	Chemaxon
pKa (Strongest Basic)	9.33	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	41.93 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	83.64 m³·mol^-1	Chemaxon
Polarizability	32.88 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 6-β-hydrocodol

Structure for 6-β-hydrocodol

Collision Cross Sections (CCS)