CID 193393

Hamamelose

Structural Information

Molecular Formula
C6H12O6
SMILES
C([C@H]([C@H]([C@](CO)(C=O)O)O)O)O
InChI
InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5-,6-/m1/s1
InChIKey
ZGVNGXVNRCEBDS-HSUXUTPPSA-N
Compound name
(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

69
Patents

180.06339 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.07067 137.3
[M+Na]+ 203.05261 142.2
[M-H]- 179.05611 130.6
[M+NH4]+ 198.09721 153.4
[M+K]+ 219.02655 141.3
[M+H-H2O]+ 163.06065 133.4
[M+HCOO]- 225.06159 151.5
[M+CH3COO]- 239.07724 168.3
[M+Na-2H]- 201.03806 140.1
[M]+ 180.06284 135.2
[M]- 180.06394 135.2
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.