CID 140830474

Xeruborbactam

Structural Information

Molecular Formula
C10H8BFO4
SMILES
B1([C@@H]2C[C@@H]2C3=C(O1)C(=C(C=C3)F)C(=O)O)O
InChI
InChI=1S/C10H8BFO4/c12-7-2-1-4-5-3-6(5)11(15)16-9(4)8(7)10(13)14/h1-2,5-6,15H,3H2,(H,13,14)/t5-,6-/m1/s1
InChIKey
KOHUFVUIYUCFNG-PHDIDXHHSA-N
Compound name
(1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

44
Patents

222.04997 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.05725 139.6
[M+Na]+ 245.03919 151.2
[M-H]- 221.04269 143.3
[M+NH4]+ 240.08379 153.2
[M+K]+ 261.01313 147.7
[M+H-H2O]+ 205.04723 133.4
[M+HCOO]- 267.04817 155.3
[M+CH3COO]- 281.06382 189.1
[M+Na-2H]- 243.02464 145.9
[M]+ 222.04942 142.2
[M]- 222.05052 142.2
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