CID 138455079

Ledaborbactam

Structural Information

Molecular Formula
C12H14BNO5
SMILES
B1([C@H](CC2=C(O1)C(=CC=C2)C(=O)O)NC(=O)CC)O
InChI
InChI=1S/C12H14BNO5/c1-2-10(15)14-9-6-7-4-3-5-8(12(16)17)11(7)19-13(9)18/h3-5,9,18H,2,6H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKey
QAGGLFCWUVSERJ-VIFPVBQESA-N
Compound name
(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

35
Patents

263.0965 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.103776 155.2
[M+Na]+ 286.085718 161.1
[M-H]- 262.089224 157.6
[M+NH4]+ 281.130323 169.9
[M+K]+ 302.059658 160.0
[M+H-H2O]+ 246.093760 149.0
[M+HCOO]- 308.094701 172.0
[M+CH3COO]- 322.110351 195.0
[M+Na-2H]- 284.071166 158.9
[M]+ 263.09595142 154.4
[M]- 263.09704858 154.4
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

patents stripe