PubChemLite - N-(4-morpholine)carbonyl-b-(1-naphthyl)-l-alanine-l-leucine boronic acid (C23H32BN3O5)

Structural Information

Molecular Formula

SMILES

B([C@H](CC(C)C)NC(=O)[C@@H](CC1=CC=CC2=CC=CC=C21)NC(=O)N3CCOCC3)(O)O

InChI

InChI=1S/C23H32BN3O5/c1-16(2)14-21(24(30)31)26-22(28)20(25-23(29)27-10-12-32-13-11-27)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16,20-21,30-31H,10-15H2,1-2H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1

InChIKey

MQMHIOPMTAJOHV-RTWAWAEBSA-N

Compound name

[(1R)-3-methyl-1-[[(2R)-2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	442.25078	205.1
[M+Na]+	464.23272	202.3
[M-H]-	440.23622	206.6
[M+NH4]+	459.27732	209.1
[M+K]+	480.20666	201.5
[M+H-H2O]+	424.24076	195.4
[M+HCOO]-	486.24170	213.7
[M+CH3COO]-	500.25735	232.6
[M+Na-2H]-	462.21817	202.4
[M]+	441.24295	200.5
[M]-	441.24405	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.25078

205.1

[M+Na]+

464.23272

202.3

[M-H]-

440.23622

206.6

[M+NH4]+

459.27732

209.1

[M+K]+

480.20666

201.5

[M+H-H2O]+

424.24076

195.4

[M+HCOO]-

486.24170

213.7

[M+CH3COO]-

500.25735

232.6

[M+Na-2H]-

462.21817

202.4

[M]+

441.24295

200.5

[M]-

441.24405

200.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N-(4-morpholine)carbonyl-b-(1-naphthyl)-l-alanine-l-leucine boronic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe