Metabolite desbutyl-lumefantrine

Name

desbutyl-lumefantrine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

07L7O84HGW

CAS number

Not Available

Weight

Average: 472.834
Monoisotopic: 471.092347516

Chemical Formula

C₂₆H₂₄Cl₃NO

InChI Key

YLBUTQNEBVPTES-NHDPSOOVSA-N

InChI

InChI=1S/C26H24Cl3NO/c1-2-3-10-30-15-25(31)24-14-19(29)13-23-21(11-16-4-6-17(27)7-5-16)22-12-18(28)8-9-20(22)26(23)24/h4-9,11-14,25,30-31H,2-3,10,15H2,1H3/b21-11-

IUPAC Name

2-(butylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl]ethan-1-ol

SMILES

CCCCNCC(O)C1=CC(Cl)=CC2=C1C1=C(C=C(Cl)C=C1)\C2=C\C1=CC=C(Cl)C=C1

Reactions

Lumefantrine

desbutyl-lumefantrine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0019-7009100000-cbc34d671a5b24c7aa2f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0000900000-bcc967d7e0b67404b291
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0000900000-ea0b59e10738616a7e4c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-7009300000-84a02eeda0853df9ef75
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0089-7005900000-313f932f5e909b34f4a4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9001000000-ec36a134664a8878d5d2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001l-2009100000-1799825a01eb62521ef5

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	210.431264	predicted	DarkChem Lite v0.1.0
[M-H]-	213.38205	predicted	DeepCCS 1.0 (2019)
[M+H]+	210.921664	predicted	DarkChem Lite v0.1.0
[M+H]+	215.77762	predicted	DeepCCS 1.0 (2019)
[M+Na]+	210.670964	predicted	DarkChem Lite v0.1.0
[M+Na]+	222.03734	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061083
ChemSpider: 8110150

Predicted Properties

Property	Value	Source
Water Solubility	4.21e-05 mg/mL	ALOGPS
logP	6.95	ALOGPS
logP	7.48	Chemaxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	14.11	Chemaxon
pKa (Strongest Basic)	9.72	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	32.26 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	141.64 m³·mol^-1	Chemaxon
Polarizability	51.37 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite desbutyl-lumefantrine

Structure for desbutyl-lumefantrine

Collision Cross Sections (CCS)