Metabolite Abrocitinib M4 metabolite

Name

Abrocitinib M4 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

PF-07054874

UNII

Not Available

CAS number

Not Available

Weight

Average: 339.41
Monoisotopic: 339.13651073

Chemical Formula

C₁₄H₂₁N₅O₃S

InChI Key

YRECGTHJRFDCQJ-AOOOYVTPSA-N

InChI

InChI=1S/C14H21N5O3S/c1-3-4-23(21,22)18-9-5-10(6-9)19(2)14-11-7-12(20)17-13(11)15-8-16-14/h8-10,18H,3-7H2,1-2H3,(H,15,16,17,20)/t9-,10+

IUPAC Name

N-[(1s,3s)-3-[methyl({6-oxo-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]cyclobutyl]propane-1-sulfonamide

SMILES

CCCS(=O)(=O)N[C@H]1C[C@H](C1)N(C)C1=C2CC(=O)NC2=NC=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-07d9656530144b87d668
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-1009000000-86f43067f11d01f02741
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0092000000-d758d73711e6f5d09144
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002r-6179000000-8d0ab5475a5271f466ce
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-1691000000-286fa0e847415fa1c54a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0007-9842000000-fcedcd2931b606dfd36e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	178.43224	predicted	DeepCCS 1.0 (2019)
[M+H]+	180.79024	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.9582	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties