CID 5287794

1(r)-1-acetamido-2-(3-carboxy-2-hydroxyphenyl)ethyl boronic acid

Structural Information

Molecular Formula
C11H14BNO6
SMILES
B([C@H](CC1=C(C(=CC=C1)C(=O)O)O)NC(=O)C)(O)O
InChI
InChI=1S/C11H14BNO6/c1-6(14)13-9(12(18)19)5-7-3-2-4-8(10(7)15)11(16)17/h2-4,9,15,18-19H,5H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1
InChIKey
MSRKDROGGGBNIX-VIFPVBQESA-N
Compound name
3-[(2R)-2-acetamido-2-boronoethyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.09143 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09871 156.7
[M+Na]+ 290.08065 161.0
[M-H]- 266.08415 154.9
[M+NH4]+ 285.12525 169.6
[M+K]+ 306.05459 159.7
[M+H-H2O]+ 250.08869 150.6
[M+HCOO]- 312.08963 172.9
[M+CH3COO]- 326.10528 191.9
[M+Na-2H]- 288.06610 155.6
[M]+ 267.09088 154.7
[M]- 267.09198 154.7
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.