Metabolite Bortezomib metabolite M23 or M24 (1)

Name

Bortezomib metabolite M23 or M24 (1)

Description

One of bortezomib metabolites M23 or M24.

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 338.4036
Monoisotopic: 338.174275968

Chemical Formula

C₁₉H₂₂N₄O₂

InChI Key

ISSYHCZWYPLNBR-FDMDGMSGSA-N

InChI

InChI=1S/C19H22N4O2/c1-14(2)8-9-22-18(24)16(12-15-6-4-3-5-7-15)23-19(25)17-13-20-10-11-21-17/h3-11,13-14,16H,12H2,1-2H3,(H,22,24)(H,23,25)/b9-8+/t16-/m0/s1

IUPAC Name

(2S)-N-[(1E)-3-methylbut-1-en-1-yl]-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamide

SMILES

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

Reactions

Bortezomib

Bortezomib metabolite M23 or M24 (1)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004l-7490000000-593d3fc2fda364427787
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-029l-9303000000-5cb963fdfc7c36f339aa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0129000000-26b5f5faedb29d2db77f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014r-9773000000-e11338ee4cf76332fb2c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0007-5921000000-536e3cfa65edb01e7298
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-7911000000-a4fee3e4817bb88343c2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9210000000-35321d4314c348e59012

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	186.48112	predicted	DeepCCS 1.0 (2019)
[M+H]+	188.83913	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.9537	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 115040884

Predicted Properties

Property	Value	Source
Water Solubility	0.0179 mg/mL	ALOGPS
logP	1.36	ALOGPS
logP	1.74	Chemaxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.43	Chemaxon
pKa (Strongest Basic)	-0.59	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	83.98 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	95.78 m³·mol^-1	Chemaxon
Polarizability	36.87 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Bortezomib metabolite M23 or M24 (1)

Structure for Bortezomib metabolite M23 or M24 (1)

Collision Cross Sections (CCS)