CID 5459879

Sedoheptulose

Structural Information

Molecular Formula
C7H14O7
SMILES
C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O
InChI
InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1
InChIKey
HSNZZMHEPUFJNZ-SHUUEZRQSA-N
Compound name
(3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

50
References

9097
Patents

210.07396 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.08124 145.3
[M+Na]+ 233.06318 148.2
[M-H]- 209.06668 136.9
[M+NH4]+ 228.10778 159.0
[M+K]+ 249.03712 148.1
[M+H-H2O]+ 193.07122 140.6
[M+HCOO]- 255.07216 156.4
[M+CH3COO]- 269.08781 174.3
[M+Na-2H]- 231.04863 142.3
[M]+ 210.07341 141.7
[M]- 210.07451 141.7
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