CID 9962299

Calcium fructoborate

Structural Information

Molecular Formula
C12H20BO12
SMILES
[B-]12(O[C@H]3[C@@H]([C@H](O[C@]3(O1)CO)CO)O)O[C@H]4[C@@H]([C@H](O[C@]4(O2)CO)CO)O
InChI
InChI=1S/C12H20BO12/c14-1-5-7(18)9-11(3-16,20-5)24-13(22-9)23-10-8(19)6(2-15)21-12(10,4-17)25-13/h5-10,14-19H,1-4H2/q-1/t5-,6-,7-,8-,9+,10+,11+,12+,13?/m1/s1
InChIKey
QJBPAFWWQSUKMG-ZOSOPJGDSA-N
Compound name
(1S,1'S,5R,5'R,7R,7'R,8S,8'S)-5,5',7,7'-tetrakis(hydroxymethyl)-3,3'-spirobi[2,4,6-trioxa-3-boranuidabicyclo[3.3.0]octane]-8,8'-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

0
Patents

367.10477 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.11205 167.9
[M+Na]+ 390.09399 169.0
[M+NH4]+ 385.13859 173.4
[M+K]+ 406.06793 176.2
[M-H]- 366.09749 169.3
[M+Na-2H]- 388.07944 161.9
[M]+ 367.10422 167.9
[M]- 367.10532 167.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.