CID 73415777

Boron gluconate

Structural Information

Molecular Formula
C6H11BO8
SMILES
B1(O[C@@H]([C@@H](O1)[C@@H]([C@H](C(=O)O)O)O)CO)O
InChI
InChI=1S/C6H11BO8/c8-1-2-5(15-7(13)14-2)3(9)4(10)6(11)12/h2-5,8-10,13H,1H2,(H,11,12)/t2-,3-,4-,5-/m1/s1
InChIKey
KJEUMRLAKARHEP-TXICZTDVSA-N
Compound name
(2R,3R)-2,3-dihydroxy-3-[(4S,5R)-2-hydroxy-5-(hydroxymethyl)-1,3,2-dioxaborolan-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

22
References

140
Patents

222.0547 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.06198 143.1
[M+Na]+ 245.04392 147.5
[M-H]- 221.04742 141.1
[M+NH4]+ 240.08852 156.5
[M+K]+ 261.01786 149.3
[M+H-H2O]+ 205.05196 138.5
[M+HCOO]- 267.05290 155.4
[M+CH3COO]- 281.06855 175.9
[M+Na-2H]- 243.02937 143.4
[M]+ 222.05415 141.7
[M]- 222.05525 141.7
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