Metabolite desethylamodiaquine

Name

desethylamodiaquine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

BY36SG7NP9

CAS number

Not Available

Weight

Average: 327.808
Monoisotopic: 327.11383992

Chemical Formula

C₁₈H₁₈ClN₃O

InChI Key

VRXFDHAGFYWGHT-UHFFFAOYSA-N

InChI

InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)

IUPAC Name

4-[(7-chloroquinolin-4-yl)amino]-2-[(ethylamino)methyl]phenol

SMILES

CCNCC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-03gm-6195000000-dfaa5f4f4fc5bca843e2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0039000000-698ffeb42560a8ab82e0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9014000000-c97875636062a816c64e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9082000000-12975ca2438bcf8fa49a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0091000000-d5ba0efc2b39e11bafcb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-003r-9681000000-333d12b52dff76376b0d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001j-0192000000-c3d925e3fb7597e4c5cb

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	188.9638823	predicted	DarkChem Lite v0.1.0
[M-H]-	179.29669	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.0898823	predicted	DarkChem Lite v0.1.0
[M+H]+	181.65468	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.8234823	predicted	DarkChem Lite v0.1.0
[M+Na]+	187.74782	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties