CID 18392540

L-xylo-3-hexulose

Structural Information

Molecular Formula
C6H12O6
SMILES
C([C@@H]([C@H](C(=O)[C@@H](CO)O)O)O)O
InChI
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5+/m0/s1
InChIKey
DWJZKGYQNOQQEZ-VPENINKCSA-N
Compound name
(2R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

492
Patents

180.06339 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.070666 138.2
[M+Na]+ 203.052608 142.3
[M-H]- 179.056114 131.4
[M+NH4]+ 198.097213 154.0
[M+K]+ 219.026548 142.0
[M+H-H2O]+ 163.060650 133.7
[M+HCOO]- 225.061591 151.9
[M+CH3COO]- 239.077241 170.0
[M+Na-2H]- 201.038056 137.4
[M]+ 180.06284142 135.3
[M]- 180.06393858 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

literature stripe

Patent stripe

patents stripe