Metabolite CVT-2534

Name

CVT-2534

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 198.2158
Monoisotopic: 198.089208936

Chemical Formula

C₁₀H₁₄O₄

InChI Key

HSRJKNPTNIJEKV-UHFFFAOYSA-N

InChI

InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3

IUPAC Name

3-(2-methoxyphenoxy)propane-1,2-diol

SMILES

COC1=CC=CC=C1OCC(O)CO

Reactions

Ranolazine

CVT-2534 and CVT-2738

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-02h9-9700000000-9c7025c23632b898d401
Mass Spectrum (Electron Ionization)	MS	splash10-00di-3900000000-022756bf476e39b7c0be
LC-MS/MS Spectrum - LC-ESI-qTof , Positive	LC-MS/MS	splash10-0hb9-2900000000-261d308d57fa6814ad4e
MS/MS Spectrum - , positive	LC-MS/MS	splash10-0hb9-2900000000-261d308d57fa6814ad4e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056s-6900000000-66a0f2d3feee5e7d6579
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-4900000000-df7a8d5429e0ad41bb06
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9200000000-68a5e688c392ced119cf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-4900000000-5c312e9fc712c772cbc5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-9300000000-3715eaa206251b79e83b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00o1-9200000000-c1231beec7d0f849cee8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056s-6900000000-66a0f2d3feee5e7d6579
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-4900000000-df7a8d5429e0ad41bb06
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9200000000-68a5e688c392ced119cf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-4900000000-5c312e9fc712c772cbc5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00o1-9200000000-c1231beec7d0f849cee8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-9300000000-3715eaa206251b79e83b
1H NMR Spectrum	1D NMR	Not Applicable
1H NMR Spectrum	1D NMR	Not Applicable
13C NMR Spectrum	1D NMR	Not Applicable
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	150.6368923	predicted	DarkChem Lite v0.1.0
[M-H]-	137.36125	predicted	DeepCCS 1.0 (2019)
[M-H]-	150.6368923	predicted	DarkChem Lite v0.1.0
[M-H]-	137.36125	predicted	DeepCCS 1.0 (2019)
[M+H]+	150.8847923	predicted	DarkChem Lite v0.1.0
[M+H]+	141.0494	predicted	DeepCCS 1.0 (2019)
[M+H]+	150.8847923	predicted	DarkChem Lite v0.1.0
[M+H]+	141.0494	predicted	DeepCCS 1.0 (2019)
[M+Na]+	149.8043923	predicted	DarkChem Lite v0.1.0
[M+Na]+	150.13516	predicted	DeepCCS 1.0 (2019)
[M+Na]+	149.8043923	predicted	DarkChem Lite v0.1.0
[M+Na]+	150.13516	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0004998
ChemSpider: 3396
BindingDB: 50240098
ChEBI: 5551
ChEMBL: CHEMBL980
PharmGKB: PA449818

Predicted Properties

Property	Value	Source
Water Solubility	14.9 mg/mL	ALOGPS
logP	0.76	ALOGPS
logP	0.34	Chemaxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	13.62	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	58.92 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	51.24 m³·mol^-1	Chemaxon
Polarizability	20.59 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite CVT-2534

Structure for CVT-2534

Collision Cross Sections (CCS)