Metabolite (R)-chloroquine, N-desethyl

Name

(R)-chloroquine, N-desethyl

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 291.82
Monoisotopic: 291.1502254

Chemical Formula

C₁₆H₂₂ClN₃

InChI Key

MCYUUUTUAAGOOT-GFCCVEGCSA-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)/t12-/m1/s1

IUPAC Name

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

SMILES

[H]N(C1=C2C([H])=C([H])C(Cl)=C([H])C2=NC([H])=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])NC([H])([H])C([H])([H])[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0007-0090000000-607a9a7ccb83162835eb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0005-0090000000-b839183791df8d263149
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9060000000-475529520a17aa46b34e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0059-5790000000-59bf29cb783c4630b362
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9150000000-3ce58fda0ad211df2f8d
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]-	172.19566	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.00908	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.0057	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties