Metabolite Bortezomib metabolite M4

Name

Bortezomib metabolite M4

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

9R67B83S2T

CAS number

Not Available

Weight

Average: 271.2713
Monoisotopic: 271.095691297

Chemical Formula

C₁₄H₁₃N₃O₃

InChI Key

DWYZPDHMMZGQAP-NSHDSACASA-N

InChI

InChI=1S/C14H13N3O3/c18-13(12-9-15-6-7-16-12)17-11(14(19)20)8-10-4-2-1-3-5-10/h1-7,9,11H,8H2,(H,17,18)(H,19,20)/t11-/m0/s1

IUPAC Name

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

SMILES

OC(=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-7930000000-f1ed9a366f533b1f7348
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00fr-0090000000-cc20dc0d56127ea2e1bc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-3490000000-4856d1780d917535273d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00fr-1960000000-a8186c4730d81ed0f99f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9710000000-c1d1bc65a335f4cc5ab5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zfr-6910000000-35ee4d8d2ec817266485
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zfu-9110000000-1d630a7af1a09096e1e1

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	172.2781025	predicted	DarkChem Lite v0.1.0
[M-H]-	161.41249	predicted	DeepCCS 1.0 (2019)
[M+H]+	172.8390025	predicted	DarkChem Lite v0.1.0
[M+H]+	163.7705	predicted	DeepCCS 1.0 (2019)
[M+Na]+	171.9176025	predicted	DarkChem Lite v0.1.0
[M+Na]+	169.86372	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties