CID 5460956

Sedoheptulose anhydride

Structural Information

Molecular Formula
C7H12O6
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H]([C@](O1)(O2)CO)O)O)O
InChI
InChI=1S/C7H12O6/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7/h3-6,8-11H,1-2H2/t3-,4-,5-,6+,7-/m1/s1
InChIKey
GKUQBELMWYQKKJ-BNWJMWRWSA-N
Compound name
(1R,2S,3R,4S,5R)-5-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

468
Patents

192.06339 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.070666 135.5
[M+Na]+ 215.052608 143.1
[M-H]- 191.056114 134.7
[M+NH4]+ 210.097213 155.4
[M+K]+ 231.026548 143.2
[M+H-H2O]+ 175.060650 133.2
[M+HCOO]- 237.061591 148.4
[M+CH3COO]- 251.077241 172.0
[M+Na-2H]- 213.038056 142.6
[M]+ 192.06284142 134.9
[M]- 192.06393858 134.9
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