Metabolite M1 (piperaquine)

Name

M1 (piperaquine)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

HZN4T7S6UZ

CAS number

Not Available

Weight

Average: 319.79
Monoisotopic: 319.1087545

Chemical Formula

C₁₆H₁₈ClN₃O₂

InChI Key

BIKUNRXBFMTWOH-UHFFFAOYSA-N

InChI

InChI=1S/C16H18ClN3O2/c17-12-1-2-13-14(11-12)18-5-3-15(13)20-9-7-19(8-10-20)6-4-16(21)22/h1-3,5,11H,4,6-10H2,(H,21,22)

IUPAC Name

3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propanoic acid

SMILES

OC(=O)CCN1CCN(CC1)C1=CC=NC2=C1C=CC(Cl)=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fk9-0009000000-c8aef39074a4adacde4a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9034000000-daa7085fe5c0efda4b4c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-008i-5091000000-31b77eb157b7280340c5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uk9-0019000000-5ef90dceb1b2d630592d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-9261000000-0712f478985aa837a5fd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kbo-0491000000-376b8f69f3a8198052a7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	165.59993	predicted	DeepCCS 1.0 (2019)
[M+H]+	167.95793	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.05107	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties