Metabolite (R)-MHD

Name

(R)-MHD

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 254.2839
Monoisotopic: 254.105527702

Chemical Formula

C₁₅H₁₄N₂O₂

InChI Key

BMPDWHIDQYTSHX-AWEZNQCLSA-N

InChI

InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/t14-/m0/s1

IUPAC Name

(9S)-9-hydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide

SMILES

NC(=O)N1C2=CC=CC=C2[C@@H](O)CC2=C1C=CC=C2

Reactions

Oxcarbazepine

(R)-MHD

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-08fu-1790000000-a7f14b7ad0facf9f3f45
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000l-0690000000-08d2f775039bf7fdff30
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1940000000-87467905868d9c76e0a9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0920000000-ab04e9194362f2720286
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9300000000-a36f3259aafad4f1e176
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1900000000-a7701a079e18ffc2adae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0920000000-e7364a2d5a16325bebff
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000l-0790000000-55467bf0ad4a41613ef2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000f-0960000000-fb0cd64293bec2770671
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0920000000-ab5a571cd42d07c49c7c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9300000000-a36f3259aafad4f1e176
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1900000000-41ef5625bf436bea155d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0910000000-39006c2ee96de203d153
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]-	163.3792793	predicted	DarkChem Lite v0.1.0
[M-H]-	151.4616	predicted	DeepCCS 1.0 (2019)
[M-H]-	163.3792793	predicted	DarkChem Lite v0.1.0
[M-H]-	163.3792793	predicted	DarkChem Lite v0.1.0
[M-H]-	151.4616	predicted	DeepCCS 1.0 (2019)
[M-H]-	151.4616	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.1923793	predicted	DarkChem Lite v0.1.0
[M+H]+	153.85716	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.1923793	predicted	DarkChem Lite v0.1.0
[M+H]+	164.1923793	predicted	DarkChem Lite v0.1.0
[M+H]+	153.85716	predicted	DeepCCS 1.0 (2019)
[M+H]+	153.85716	predicted	DeepCCS 1.0 (2019)
[M+Na]+	163.3143793	predicted	DarkChem Lite v0.1.0
[M+Na]+	159.7697	predicted	DeepCCS 1.0 (2019)
[M+Na]+	163.3143793	predicted	DarkChem Lite v0.1.0
[M+Na]+	163.3143793	predicted	DarkChem Lite v0.1.0
[M+Na]+	159.7697	predicted	DeepCCS 1.0 (2019)
[M+Na]+	159.7697	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060701
ChemSpider: 7992235
ChEBI: 174358
ChEMBL: CHEMBL313120

Predicted Properties

Property	Value	Source
Water Solubility	0.554 mg/mL	ALOGPS
logP	1.26	ALOGPS
logP	1.73	Chemaxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	14.1	Chemaxon
pKa (Strongest Basic)	-3.2	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	66.56 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	72.29 m³·mol^-1	Chemaxon
Polarizability	26.45 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite (R)-MHD

Structure for (R)-MHD

Collision Cross Sections (CCS)