Metabolite Desethylhydroxychloroquine

Name

Desethylhydroxychloroquine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

83CVD213TU

CAS number

Not Available

Weight

Average: 307.82
Monoisotopic: 307.14514

Chemical Formula

C₁₆H₂₂ClN₃O

InChI Key

XFICNUNWUREFDP-UHFFFAOYSA-N

InChI

InChI=1S/C16H22ClN3O/c1-12(3-2-7-18-9-10-21)20-15-6-8-19-16-11-13(17)4-5-14(15)16/h4-6,8,11-12,18,21H,2-3,7,9-10H2,1H3,(H,19,20)

IUPAC Name

2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}amino)ethan-1-ol

SMILES

CC(CCCNCCO)NC1=C2C=CC(Cl)=CC2=NC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0049000000-d9a43f4884c2c6e0bb0a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9024000000-806e7f100904154b5937
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9032000000-7b18b72fc2f7f65e2773
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0190000000-d6c287dd24729d7d2eaf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-3900000000-102d88125876b9dd2ae8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02di-4980000000-0feaaf07d4728b1583b9

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	168.87764	predicted	DeepCCS 1.0 (2019)
[M+H]+	171.23564	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.3288	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties