CID 90008

Psicose

Structural Information

Molecular Formula
C6H12O6
SMILES
C([C@H]([C@H]([C@H](C(=O)CO)O)O)O)O
InChI
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1
InChIKey
BJHIKXHVCXFQLS-PUFIMZNGSA-N
Compound name
(3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

19349
References

243214
Patents

180.06339 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.07067 138.2
[M+Na]+ 203.05261 142.3
[M-H]- 179.05611 131.4
[M+NH4]+ 198.09721 154.0
[M+K]+ 219.02655 142.0
[M+H-H2O]+ 163.06065 133.7
[M+HCOO]- 225.06159 151.9
[M+CH3COO]- 239.07724 170.0
[M+Na-2H]- 201.03806 137.4
[M]+ 180.06284 135.3
[M]- 180.06394 135.3
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.