CID 196181

Difructose anhydride iii

Structural Information

Molecular Formula
C12H20O10
SMILES
C1[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H](O[C@]3(O1)CO)CO)O
InChI
InChI=1S/C12H20O10/c13-1-5-7(16)9(18)12(21-5)4-19-11(3-15)10(22-12)8(17)6(2-14)20-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1
InChIKey
KSRQDWNGXKYIDO-TWOHWVPZSA-N
Compound name
(2R,3'S,4'S,4aR,5'R,6R,7R,7aS)-4a,5',6-tris(hydroxymethyl)spiro[3,6,7,7a-tetrahydrofuro[2,3-b][1,4]dioxine-2,2'-oxolane]-3',4',7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

60
References

50
Patents

324.10565 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11293 165.4
[M+Na]+ 347.09487 171.2
[M-H]- 323.09837 166.7
[M+NH4]+ 342.13947 178.9
[M+K]+ 363.06881 172.8
[M+H-H2O]+ 307.10291 164.8
[M+HCOO]- 369.10385 171.3
[M+CH3COO]- 383.11950 193.6
[M+Na-2H]- 345.08032 169.8
[M]+ 324.10510 166.3
[M]- 324.10620 166.3
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.