Metabolite Bortezomib metabolite M33

Name

Bortezomib metabolite M33

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 286.286
Monoisotopic: 286.106590334

Chemical Formula

C₁₄H₁₄N₄O₃

InChI Key

ASDAHTNZOSVDNQ-PXYINDEMSA-N

InChI

InChI=1S/C14H14N4O3/c15-13(20)11(12(19)9-4-2-1-3-5-9)18-14(21)10-8-16-6-7-17-10/h1-8,11-12,19H,(H2,15,20)(H,18,21)/t11-,12?/m0/s1

IUPAC Name

(2S)-3-hydroxy-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamide

SMILES

NC(=O)[C@@H](NC(=O)C1=CN=CC=N1)C(O)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-3910000000-3604113bb4c6575bc7e4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-4ae15a2edf69f20e6e25
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02tc-4950000000-321225df4cbee37de97a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ufr-0290000000-1078b2edb007f9dc725f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01xx-9810000000-108dee05d6d107c6e766
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05r0-6930000000-8254144a868fd2aa7087
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-9500000000-c43c3fae123fc4f4c401

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	161.71681	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.07481	predicted	DeepCCS 1.0 (2019)
[M+Na]+	171.11842	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties