CID 5287796

(1r)-2-phenylacetamido-2-(3-carboxyphenyl)ethyl boronic acid

Structural Information

Molecular Formula
C17H18BNO5
SMILES
B([C@H](CC1=CC(=CC=C1)C(=O)O)NC(=O)CC2=CC=CC=C2)(O)O
InChI
InChI=1S/C17H18BNO5/c20-16(11-12-5-2-1-3-6-12)19-15(18(23)24)10-13-7-4-8-14(9-13)17(21)22/h1-9,15,23-24H,10-11H2,(H,19,20)(H,21,22)/t15-/m0/s1
InChIKey
ZAHVYMBTUDWUAX-HNNXBMFYSA-N
Compound name
3-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.1278 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.13508 174.4
[M+Na]+ 350.11702 176.8
[M-H]- 326.12052 176.3
[M+NH4]+ 345.16162 184.8
[M+K]+ 366.09096 173.9
[M+H-H2O]+ 310.12506 166.4
[M+HCOO]- 372.12600 191.3
[M+CH3COO]- 386.14165 204.4
[M+Na-2H]- 348.10247 174.1
[M]+ 327.12725 172.1
[M]- 327.12835 172.1
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.