CID 151016

2490-91-7

Structural Information

Molecular Formula
C6H12O5
SMILES
C([C@H](C=O)O)[C@@H]([C@@H](CO)O)O
InChI
InChI=1S/C6H12O5/c7-2-4(9)1-5(10)6(11)3-8/h2,4-6,8-11H,1,3H2/t4-,5+,6-/m1/s1
InChIKey
KDSPLKNONIUZSZ-NGJCXOISSA-N
Compound name
(2R,4S,5R)-2,4,5,6-tetrahydroxyhexanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

566
Patents

164.06847 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.07575 135.3
[M+Na]+ 187.05769 140.1
[M-H]- 163.06119 129.9
[M+NH4]+ 182.10229 152.7
[M+K]+ 203.03163 139.5
[M+H-H2O]+ 147.06573 130.9
[M+HCOO]- 209.06667 151.3
[M+CH3COO]- 223.08232 168.9
[M+Na-2H]- 185.04314 136.3
[M]+ 164.06792 133.4
[M]- 164.06902 133.4
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