CID 17753903

[(1s)-1-acetamido-2-(4-chlorophenyl)ethyl]-[(2s)-2-amino-3-hydroxy-3-oxo-propoxy]-dihydroxy-boron

Structural Information

Molecular Formula
C13H19BClN2O6
SMILES
[B-]([C@@H](CC1=CC=C(C=C1)Cl)NC(=O)C)(O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C13H19BClN2O6/c1-8(18)17-12(6-9-2-4-10(15)5-3-9)14(21,22)23-7-11(16)13(19)20/h2-5,11-12,21-22H,6-7,16H2,1H3,(H,17,18)(H,19,20)/q-1/t11-,12+/m0/s1
InChIKey
RJXOEUFRQATKAB-NWDGAFQWSA-N
Compound name
[(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-[(2S)-2-amino-2-carboxyethoxy]-dihydroxyboranuide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.10248 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.10976 171.2
[M+Na]+ 368.09170 173.7
[M-H]- 344.09520 168.1
[M+NH4]+ 363.13630 181.2
[M+K]+ 384.06564 171.1
[M+H-H2O]+ 328.09974 168.3
[M+HCOO]- 390.10068 182.3
[M+CH3COO]- 404.11633 203.8
[M+Na-2H]- 366.07715 170.1
[M]+ 345.10193 168.9
[M]- 345.10303 168.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.