Metabolite 6-α-hydrocodol

Name

6-α-hydrocodol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 301.3801
Monoisotopic: 301.167793607

Chemical Formula

C₁₈H₂₃NO₃

InChI Key

RBOXVHNMENFORY-DNJOTXNNSA-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,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-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 GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0fe3-3090000000-0e18b782719802231e79
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-0udi-0009000000-0621835c3e6c1a244d1c
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-0udi-0009000000-215351ab6e3d6923cb7a
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-0udi-0239000000-d9a28afb4f2a26a792fb
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-0f6t-0931000000-8f6a91fec0761febddae
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-006t-0910000000-b17807fd1304c69ce71d
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0udi-0009000000-422aaa0732f083783954
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0udi-0009000000-6826eb02e5bf4f87fde7
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0udi-0359000000-b1a87ac83b5ead5b10ba
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0f6t-0941000000-85f127ae74a67d7544d7
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-006t-0910000000-fc3b87d3fb93d21f90f4
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-062d-0900000000-c8e88928923875169e0b
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, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0039000000-cc5e53cd2d1d136f7e75
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0029000000-2394e373e27bb522d111
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zir-0092000000-b4b73651dbbc8973ce14
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-2091000000-8dee0d580487f5c8a97c
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
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.8310872	predicted	DarkChem Lite v0.1.0
[M-H]-	175.4669872	predicted	DarkChem Lite v0.1.0
[M-H]-	177.15668	predicted	DeepCCS 1.0 (2019)
[M-H]-	174.8310872	predicted	DarkChem Lite v0.1.0
[M-H]-	175.4669872	predicted	DarkChem Lite v0.1.0
[M-H]-	177.15668	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.9010872	predicted	DarkChem Lite v0.1.0
[M+H]+	175.4787872	predicted	DarkChem Lite v0.1.0
[M+H]+	179.5262	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.9010872	predicted	DarkChem Lite v0.1.0
[M+H]+	175.4787872	predicted	DarkChem Lite v0.1.0
[M+H]+	179.5262	predicted	DeepCCS 1.0 (2019)
[M+Na]+	175.3010872	predicted	DarkChem Lite v0.1.0
[M+Na]+	175.5157872	predicted	DarkChem Lite v0.1.0
[M+Na]+	186.96376	predicted	DeepCCS 1.0 (2019)
[M+Na]+	175.3010872	predicted	DarkChem Lite v0.1.0
[M+Na]+	175.5157872	predicted	DarkChem Lite v0.1.0
[M+Na]+	186.96376	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 4447600
ChEBI: 135276
ChEMBL: CHEMBL1595
ZINC: ZINC000004215736

Predicted Properties

Property	Value	Source
Water Solubility	2.38 mg/mL	ALOGPS
logP	1.58	ALOGPS
logP	1.55	Chemaxon
logS	-2.1	ALOGPS
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	32.8 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-α-hydrocodol

Structure for 6-α-hydrocodol

Collision Cross Sections (CCS)