CID 156858930

Xeruborbactam isoboxil

Structural Information

Molecular Formula
C15H16BFO6
SMILES
B1([C@@H]2C[C@@H]2C3=C(O1)C(=C(C=C3)F)C(=O)OCOC(=O)C(C)C)O
InChI
InChI=1S/C15H16BFO6/c1-7(2)14(18)21-6-22-15(19)12-11(17)4-3-8-9-5-10(9)16(20)23-13(8)12/h3-4,7,9-10,20H,5-6H2,1-2H3/t9-,10-/m1/s1
InChIKey
FCXHIXHOQJYLTG-NXEZZACHSA-N
Compound name
2-methylpropanoyloxymethyl (1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

322.1024 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.10968 167.1
[M+Na]+ 345.09162 176.3
[M-H]- 321.09512 171.2
[M+NH4]+ 340.13622 177.0
[M+K]+ 361.06556 174.0
[M+H-H2O]+ 305.09966 160.0
[M+HCOO]- 367.10060 181.0
[M+CH3COO]- 381.11625 209.8
[M+Na-2H]- 343.07707 169.1
[M]+ 322.10185 173.9
[M]- 322.10295 173.9
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

patents stripe