CID 76463850

Ethyl (s)-3-hydroxybutyrate glucoside

Structural Information

Molecular Formula
C12H22O8
SMILES
CCOC(=O)CC(C)OC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C12H22O8/c1-3-18-8(14)4-6(2)19-12-11(17)10(16)9(15)7(5-13)20-12/h6-7,9-13,15-17H,3-5H2,1-2H3
InChIKey
HEBPYQNXDMDRKR-UHFFFAOYSA-N
Compound name
ethyl 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

294.13147 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.13875 164.5
[M+Na]+ 317.12069 168.5
[M-H]- 293.12419 162.8
[M+NH4]+ 312.16529 175.9
[M+K]+ 333.09463 169.2
[M+H-H2O]+ 277.12873 158.8
[M+HCOO]- 339.12967 176.5
[M+CH3COO]- 353.14532 194.7
[M+Na-2H]- 315.10614 162.7
[M]+ 294.13092 165.7
[M]- 294.13202 165.7
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

No patent data available for this compound.