Metabolite Ruxolitinib M9 metabolite

Name

Ruxolitinib M9 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

38H7H33E44

CAS number

Not Available

Weight

Average: 320.356
Monoisotopic: 320.138559159

Chemical Formula

C₁₇H₁₆N₆O

InChI Key

DBJFGIPGWLPPQS-JOPIAHFSSA-N

InChI

InChI=1S/C17H16N6O/c18-5-3-15(11-1-2-13(24)7-11)23-9-12(8-22-23)16-14-4-6-19-17(14)21-10-20-16/h4,6,8-11,15H,1-3,7H2,(H,19,20,21)/t11?,15-/m1/s1

IUPAC Name

(3R)-3-(3-oxocyclopentyl)-3-(4-{1H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)propanenitrile

SMILES

[H][C@@](CC#N)(C1CCC(=O)C1)N1C=C(C=N1)C1=C2C=CN=C2NC=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-33cdc1346e1c7c7cf605
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0159-3139000000-ef0c1d0757a86823f763
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dr-0559000000-672acadf25e35a6edf21
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00lr-3597000000-ee02e107847776711a3b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0490000000-ba57f3f9870880991b34
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00lu-1950000000-552919b6d81c86d20452

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	163.82457	predicted	DeepCCS 1.0 (2019)
[M+H]+	166.18257	predicted	DeepCCS 1.0 (2019)
[M+Na]+	173.11867	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties