Metabolite Bortezomib metabolite M1

Name

Bortezomib metabolite M1

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

G2KA73LG6T

CAS number

Not Available

Weight

Average: 356.4189
Monoisotopic: 356.184840654

Chemical Formula

C₁₉H₂₄N₄O₃

InChI Key

NEIDLJIPMZVISC-DOTOQJQBSA-N

InChI

InChI=1S/C19H24N4O3/c1-13(2)10-17(24)23-18(25)15(11-14-6-4-3-5-7-14)22-19(26)16-12-20-8-9-21-16/h3-9,12-13,15,17,24H,10-11H2,1-2H3,(H,22,26)(H,23,25)/t15-,17+/m0/s1

IUPAC Name

(2S)-N-[(1R)-1-hydroxy-3-methylbutyl]-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamide

SMILES

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

Reactions

Bortezomib

Bortezomib metabolite M1

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004l-9371000000-3490201fd672fd6632d9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1119000000-cdd867a3594df0493eb1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052r-0139000000-5ca49e9fe16138059d5b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06ri-5695000000-21321d06543be322dc46
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-7922000000-f47e3aa3ebe6f9867484
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-8921000000-1b2d5eed94cfeffc3e3a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9621000000-ad204eac1cdd3e598435

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	191.9342103	predicted	DarkChem Lite v0.1.0
[M-H]-	188.1079	predicted	DeepCCS 1.0 (2019)
[M+H]+	192.2779103	predicted	DarkChem Lite v0.1.0
[M+H]+	190.4659	predicted	DeepCCS 1.0 (2019)
[M+Na]+	191.6769103	predicted	DarkChem Lite v0.1.0
[M+Na]+	197.3279	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 29211706
ZINC: ZINC000095093215

Predicted Properties

Property	Value	Source
Water Solubility	0.0709 mg/mL	ALOGPS
logP	0.77	ALOGPS
logP	1.14	Chemaxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.65	Chemaxon
pKa (Strongest Basic)	-0.59	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	104.21 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	96.83 m³·mol^-1	Chemaxon
Polarizability	37.03 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 M1

Structure for Bortezomib metabolite M1

Collision Cross Sections (CCS)