CID 138455030

Ledaborbactam etzadroxil

Structural Information

Molecular Formula
C19H26BNO7
SMILES
B1([C@H](CC2=C(O1)C(=CC=C2)C(=O)OCOC(=O)C(CC)CC)NC(=O)CC)O
InChI
InChI=1S/C19H26BNO7/c1-4-12(5-2)18(23)26-11-27-19(24)14-9-7-8-13-10-15(21-16(22)6-3)20(25)28-17(13)14/h7-9,12,15,25H,4-6,10-11H2,1-3H3,(H,21,22)/t15-/m0/s1
InChIKey
SDTLIXWDRBWASV-HNNXBMFYSA-N
Compound name
2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

15
Patents

391.18024 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.18752 190.9
[M+Na]+ 414.16946 193.5
[M-H]- 390.17296 193.3
[M+NH4]+ 409.21406 200.6
[M+K]+ 430.14340 193.9
[M+H-H2O]+ 374.17750 183.1
[M+HCOO]- 436.17844 205.2
[M+CH3COO]- 450.19409 222.7
[M+Na-2H]- 412.15491 189.4
[M]+ 391.17969 195.1
[M]- 391.18079 195.1
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

patents stripe