Metabolite Palbociclib M14

Name

Palbociclib M14

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2U4FX2B8KH

CAS number

Not Available

Weight

Average: 286.335
Monoisotopic: 286.142975836

Chemical Formula

C₁₅H₁₈N₄O₂

InChI Key

LXKNTYGIJJDNJG-UHFFFAOYSA-N

InChI

InChI=1S/C15H18N4O2/c1-8-11-7-17-15(16)18-13(11)19(10-5-3-4-6-10)14(21)12(8)9(2)20/h7,10H,3-6H2,1-2H3,(H2,16,17,18)

IUPAC Name

6-acetyl-2-amino-8-cyclopentyl-5-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one

SMILES

CC(=O)C1=C(C)C2=CN=C(N)N=C2N(C2CCCC2)C1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-166cde1c04fdb983ea9f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-ea8fb890f3cbfaee9c67
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-0090000000-732060f96f9c272c7ceb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0390000000-dfe03fbdf5c9a393c57c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0570-0590000000-b8edaa0e18244de31e23
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-1890000000-f4a19a63a83cd69fcdac

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	165.5309	predicted	DeepCCS 1.0 (2019)
[M+H]+	167.89223	predicted	DeepCCS 1.0 (2019)
[M+Na]+	173.98204	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties