Metabolite Bortezomib metabolite M23 or M24 (2)

Name

Bortezomib metabolite M23 or M24 (2)

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

HRTUPFKOFWTBTM-INIZCTEOSA-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/h3-8,10-11,13,16H,9,12H2,1-2H3,(H,22,24)(H,23,25)/t16-/m0/s1

IUPAC Name

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

SMILES

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

Reactions

Bortezomib

Bortezomib metabolite M23 or M24 (2)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004i-8490000000-1325b16fcfc9673c5c02
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02tl-9314000000-6eda29b8a850ce8be8ff
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-1029000000-2d582bc4b2dd43752a33
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kw0-5592000000-6daeffd4e2db3afa0e3c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01p7-4911000000-501a3762ae5049dd01ca
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-8911000000-e96eb6ba7704e3542bb8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9310000000-afaf22d28a62bc701a19

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	179.82133	predicted	DeepCCS 1.0 (2019)
[M+H]+	182.17934	predicted	DeepCCS 1.0 (2019)
[M+Na]+	189.10776	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0374 mg/mL	ALOGPS
logP	1.19	ALOGPS
logP	1.48	Chemaxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.55	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	96.38 m³·mol^-1	Chemaxon
Polarizability	36.51 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 (2)

Structure for Bortezomib metabolite M23 or M24 (2)

Collision Cross Sections (CCS)