CID 439330

6-deoxy l-sorbose

Structural Information

Molecular Formula
C6H12O5
SMILES
C[C@@H]([C@H]([C@@H](C(=O)CO)O)O)O
InChI
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6+/m0/s1
InChIKey
QZNPNKJXABGCRC-OTWZMJIISA-N
Compound name
(3S,4R,5S)-1,3,4,5-tetrahydroxyhexan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

745
Patents

164.06847 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.07575 135.3
[M+Na]+ 187.05769 140.0
[M-H]- 163.06119 130.0
[M+NH4]+ 182.10229 152.6
[M+K]+ 203.03163 139.9
[M+H-H2O]+ 147.06573 131.0
[M+HCOO]- 209.06667 150.3
[M+CH3COO]- 223.08232 170.0
[M+Na-2H]- 185.04314 135.0
[M]+ 164.06792 132.8
[M]- 164.06902 132.8
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