Metabolite Abrocitinib M1 metabolite

Name

Abrocitinib M1 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

YA4DQK8CAT

CAS number

Not Available

Weight

Average: 339.41
Monoisotopic: 339.13651073

Chemical Formula

C₁₄H₂₁N₅O₃S

InChI Key

BUCWCFYDDFQXLE-PHIMTYICSA-N

InChI

InChI=1S/C14H21N5O3S/c1-19(14-12-3-4-15-13(12)16-9-17-14)11-7-10(8-11)18-23(21,22)6-2-5-20/h3-4,9-11,18,20H,2,5-8H2,1H3,(H,15,16,17)/t10-,11+

IUPAC Name

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

SMILES

CN([C@@H]1C[C@@H](C1)NS(=O)(=O)CCCO)C1=C2C=CNC2=NC=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f6x-0059000000-9564adabd0f65c27d23c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0209000000-d366194342064b94a0e7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002k-5925000000-f7e592ea035a50d7bfd3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-2292000000-a62122460b374f1cabda
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-1911000000-4a0fc610f4e97dd4af6f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05o0-1900000000-466e0731c146382c3b5d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	173.5905	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.9485	predicted	DeepCCS 1.0 (2019)
[M+Na]+	182.97234	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties