CID 162368337

3-[(1~{s},2~{s},5~{r})-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide

Structural Information

Molecular Formula
C9H18BN2O5
SMILES
[B-](CCC[C@]12CN[C@H]1CN[C@@H]2C(=O)O)(O)(O)O
InChI
InChI=1S/C9H18BN2O5/c13-8(14)7-9(2-1-3-10(15,16)17)5-12-6(9)4-11-7/h6-7,11-12,15-17H,1-5H2,(H,13,14)/q-1/t6-,7+,9-/m0/s1
InChIKey
BCFOBXHGEQBWQU-OOZYFLPDSA-N
Compound name
3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-trihydroxyboranuide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.13087 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.13815 158.1
[M+Na]+ 268.12009 159.8
[M-H]- 244.12359 149.7
[M+NH4]+ 263.16469 165.8
[M+K]+ 284.09403 159.3
[M+H-H2O]+ 228.12813 150.9
[M+HCOO]- 290.12907 164.3
[M+CH3COO]- 304.14472 176.8
[M+Na-2H]- 266.10554 159.6
[M]+ 245.13032 157.9
[M]- 245.13142 157.9
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

No patent data available for this compound.