Metabolite Desethylchloroquine

Name

Desethylchloroquine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

ZC9Z9XX2PD

CAS number

Not Available

Weight

Average: 291.819
Monoisotopic: 291.150225426

Chemical Formula

C₁₆H₂₂ClN₃

InChI Key

MCYUUUTUAAGOOT-UHFFFAOYSA-N

InChI

InChI=1S/C16H22ClN3/c1-3-18-9-4-5-12(2)20-15-8-10-19-16-11-13(17)6-7-14(15)16/h6-8,10-12,18H,3-5,9H2,1-2H3,(H,19,20)

IUPAC Name

7-chloro-N-[5-(ethylamino)pentan-2-yl]quinolin-4-amine

SMILES

CCNCCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-4090000000-3879be297fda50cde013
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0007-0090000000-607a9a7ccb83162835eb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9060000000-475529520a17aa46b34e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0005-0090000000-b839183791df8d263149
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9150000000-3ce58fda0ad211df2f8d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0059-5790000000-59bf29cb783c4630b362
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0059-3910000000-111c17e326cfb5a75457

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.6416869	predicted	DarkChem Lite v0.1.0
[M-H]-	170.22899	predicted	DeepCCS 1.0 (2019)
[M+H]+	178.3467869	predicted	DarkChem Lite v0.1.0
[M+H]+	172.58699	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.7130869	predicted	DarkChem Lite v0.1.0
[M+Na]+	178.68013	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties