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 168.9
[M+Na]+ 390.09399 174.2
[M-H]- 366.09749 171.1
[M+NH4]+ 385.13859 182.9
[M+K]+ 406.06793 177.3
[M+H-H2O]+ 350.10203 176.2
[M+HCOO]- 412.10297 173.1
[M+CH3COO]- 426.11862 198.7
[M+Na-2H]- 388.07944 174.8
[M]+ 367.10422 172.6
[M]- 367.10532 172.6
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.