Metabolite (S)-MHD

Name
(S)-MHD
Description
Not Available
Structure
Synonyms
Not Available
UNII
UQY83V0QWA
CAS number
Not Available
Weight
Average: 254.2839
Monoisotopic: 254.105527702
Chemical Formula
C15H14N2O2
InChI Key
BMPDWHIDQYTSHX-CQSZACIVSA-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-/m1/s1
IUPAC Name
(10R)-10-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=C2C[C@@H](O)C2=C1C=CC=C2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-08fu-1790000000-a7f14b7ad0facf9f3f45
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000l-0790000000-55467bf0ad4a41613ef2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-0960000000-fb0cd64293bec2770671
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0920000000-ab5a571cd42d07c49c7c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-a36f3259aafad4f1e176
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0910000000-39006c2ee96de203d153
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1900000000-41ef5625bf436bea155d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000l-0790000000-55467bf0ad4a41613ef2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0920000000-ab5a571cd42d07c49c7c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-0960000000-fb0cd64293bec2770671
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0910000000-39006c2ee96de203d153
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-a36f3259aafad4f1e176
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1900000000-41ef5625bf436bea155d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-162.7161793
predicted
DarkChem Lite v0.1.0
[M-H]-162.7161793
predicted
DarkChem Lite v0.1.0
[M-H]-162.7161793
predicted
DarkChem Lite v0.1.0
[M-H]-152.17049
predicted
DeepCCS 1.0 (2019)
[M-H]-152.17049
predicted
DeepCCS 1.0 (2019)
[M-H]-152.17049
predicted
DeepCCS 1.0 (2019)
[M+H]+162.9754793
predicted
DarkChem Lite v0.1.0
[M+H]+162.9754793
predicted
DarkChem Lite v0.1.0
[M+H]+162.9754793
predicted
DarkChem Lite v0.1.0
[M+H]+154.56602
predicted
DeepCCS 1.0 (2019)
[M+H]+154.56602
predicted
DeepCCS 1.0 (2019)
[M+H]+154.56602
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.6544793
predicted
DarkChem Lite v0.1.0
[M+Na]+162.6544793
predicted
DarkChem Lite v0.1.0
[M+Na]+162.6544793
predicted
DarkChem Lite v0.1.0
[M+Na]+160.47856
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.47856
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.47856
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.554 mg/mLALOGPS
logP1.26ALOGPS
logP1.73Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)14.1Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.56 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity72.29 m3·mol-1Chemaxon
Polarizability26.55 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon