CID 6904

L-(-)-sorbose

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+/m0/s1

InChIKey

BJHIKXHVCXFQLS-OTWZMJIISA-N

Compound name

(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 19450
References: 840825
Patents: 180.06339 Da
Monoisotopic Mass: -3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	181.07067	137.8
[M+Na]+	203.05261	142.4
[M+NH4]+	198.09721	141.0
[M+K]+	219.02655	143.4
[M-H]-	179.05611	131.4
[M+Na-2H]-	201.03806	135.4
[M]+	180.06284	135.7
[M]-	180.06394	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe