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
3
Annotation Hits

29
References

33
Patents

367.10477 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.112046 168.9
[M+Na]+ 390.093988 174.2
[M-H]- 366.097494 171.1
[M+NH4]+ 385.138593 182.9
[M+K]+ 406.067928 177.3
[M+H-H2O]+ 350.102030 176.2
[M+HCOO]- 412.102971 173.1
[M+CH3COO]- 426.118621 198.7
[M+Na-2H]- 388.079436 174.8
[M]+ 367.10422142 172.6
[M]- 367.10531858 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.