Metabolite RSD1385

Name

RSD1385

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 349.471
Monoisotopic: 349.225308482

Chemical Formula

C₂₀H₃₁NO₄

InChI Key

VBHQKCBVWWUUKN-KZNAEPCWSA-N

InChI

InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1

IUPAC Name

(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol

SMILES

COC1=C(OC)C=C(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)C=C1

Reactions

Vernakalant

RSD1385

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uxr-0219000000-ad122b69f3856ffb8d10
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-87be069ad696011e8d2c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00l2-0739000000-9a9f9610eed9a707895f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uyi-2829000000-93e5a2256b4522aa38ae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-3912000000-19afe2c35a9c9ebfdd73
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-3975000000-c679dfdcc7a5cb523b44
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uxr-0219000000-ad122b69f3856ffb8d10
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-87be069ad696011e8d2c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uyi-2829000000-93e5a2256b4522aa38ae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00l2-0739000000-9a9f9610eed9a707895f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-3912000000-19afe2c35a9c9ebfdd73
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-3975000000-c679dfdcc7a5cb523b44
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]-	186.207304	predicted	DarkChem Lite v0.1.0
[M-H]-	188.82907	predicted	DeepCCS 1.0 (2019)
[M-H]-	186.207304	predicted	DarkChem Lite v0.1.0
[M-H]-	188.82907	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.892404	predicted	DarkChem Lite v0.1.0
[M+H]+	191.18709	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.892404	predicted	DarkChem Lite v0.1.0
[M+H]+	191.18709	predicted	DeepCCS 1.0 (2019)
[M+Na]+	186.099404	predicted	DarkChem Lite v0.1.0
[M+Na]+	198.19194	predicted	DeepCCS 1.0 (2019)
[M+Na]+	186.099404	predicted	DarkChem Lite v0.1.0
[M+Na]+	198.19194	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8105680
ChEBI: 135956
ChEMBL: CHEMBL2111112
ZINC: ZINC000022010910

Predicted Properties

Property	Value	Source
Water Solubility	0.156 mg/mL	ALOGPS
logP	2.74	ALOGPS
logP	2.51	Chemaxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	14.85	Chemaxon
pKa (Strongest Basic)	9.65	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	51.16 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	98.27 m³·mol^-1	Chemaxon
Polarizability	39.63 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	Yes	Chemaxon

Metabolite RSD1385

Structure for RSD1385

Collision Cross Sections (CCS)