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

47
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

literature stripe

Patent stripe

patents stripe