CID 118753287

P11o47tc0v

Structural Information

Molecular Formula

C₁₃H₁₆BNO₆

SMILES

B1(C2=C(C=CC=C2OCCC(=O)O)[C@H](O1)CNC(=O)C)O

InChI

InChI=1S/C13H16BNO6/c1-8(16)15-7-11-9-3-2-4-10(13(9)14(19)21-11)20-6-5-12(17)18/h2-4,11,19H,5-7H2,1H3,(H,15,16)(H,17,18)/t11-/m1/s1

InChIKey

IECQEDZZJUTCHL-LLVKDONJSA-N

Compound name

3-[[(3S)-3-(acetamidomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 293.10706 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

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]+	294.114336	162.9
[M+Na]+	316.096278	168.8
[M-H]-	292.099784	165.3
[M+NH4]+	311.140883	178.1
[M+K]+	332.070218	168.0
[M+H-H2O]+	276.104320	157.1
[M+HCOO]-	338.105261	181.6
[M+CH3COO]-	352.120911	199.7
[M+Na-2H]-	314.081726	164.9
[M]+	293.10651142	165.9
[M]-	293.10760858	165.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.