Metabolite N-debutylhalofantrine

Name

N-debutylhalofantrine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

7K35DDV85X

CAS number

Not Available

Weight

Average: 444.317
Monoisotopic: 443.10305436

Chemical Formula

C₂₂H₂₂Cl₂F₃NO

InChI Key

FYHCHSNOXWVJJT-UHFFFAOYSA-N

InChI

InChI=1S/C22H22Cl2F3NO/c1-2-3-7-28-8-6-21(29)19-12-18-17(10-14(23)11-20(18)24)16-9-13(22(25,26)27)4-5-15(16)19/h4-5,9-12,21,28-29H,2-3,6-8H2,1H3

IUPAC Name

3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol

SMILES

CCCCNCCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-5009100000-b2331b106c3a5a55918d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002f-0000900000-98e79ecf7a1d1e8a4ba9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0000900000-24160ff58a0653a15c09
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fk9-0109200000-8b6e9a0f6db4f96b7f92
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-2002900000-e622dff299b0585ae4ef
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-066u-2019000000-29e2fdf51c08147b2935
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9005100000-c380658dd671e4466449

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	199.5794343	predicted	DarkChem Lite v0.1.0
[M-H]-	199.09483	predicted	DeepCCS 1.0 (2019)
[M+H]+	199.5446343	predicted	DarkChem Lite v0.1.0
[M+H]+	201.5749	predicted	DeepCCS 1.0 (2019)
[M+Na]+	199.0419343	predicted	DarkChem Lite v0.1.0
[M+Na]+	209.48709	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties