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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.11434 162.9
[M+Na]+ 316.09628 168.8
[M-H]- 292.09978 165.3
[M+NH4]+ 311.14088 178.1
[M+K]+ 332.07022 168.0
[M+H-H2O]+ 276.10432 157.1
[M+HCOO]- 338.10526 181.6
[M+CH3COO]- 352.12091 199.7
[M+Na-2H]- 314.08173 164.9
[M]+ 293.10651 165.9
[M]- 293.10761 165.9
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.