Metabolite Bortezomib metabolite M3

Name

Bortezomib metabolite M3

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

N46QC2PY7V

CAS number

Not Available

Weight

Average: 270.2866
Monoisotopic: 270.111675712

Chemical Formula

C₁₄H₁₄N₄O₂

InChI Key

KTQJEBWLYWKXRA-NSHDSACASA-N

InChI

InChI=1S/C14H14N4O2/c15-13(19)11(8-10-4-2-1-3-5-10)18-14(20)12-9-16-6-7-17-12/h1-7,9,11H,8H2,(H2,15,19)(H,18,20)/t11-/m0/s1

IUPAC Name

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

SMILES

NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-052f-9520000000-bf1a785c7763ff1d0e92
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0190000000-8f1f9c63de79f9514172
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-2980000000-d2a2907169bc93b3069a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pk9-0890000000-740757ad50a6fc689c4f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9300000000-74358ad578e9a569c7f7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zfr-4910000000-af7c0b453c5f9fd7d52d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9110000000-4f664dfab230996ad76d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	172.7303545	predicted	DarkChem Lite v0.1.0
[M-H]-	161.98763	predicted	DeepCCS 1.0 (2019)
[M+H]+	172.8600545	predicted	DarkChem Lite v0.1.0
[M+H]+	164.34564	predicted	DeepCCS 1.0 (2019)
[M+Na]+	171.9135545	predicted	DarkChem Lite v0.1.0
[M+Na]+	170.4388	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties