CID 76463851

Butyl (s)-3-hydroxybutyrate glucoside

Structural Information

Molecular Formula
C14H26O8
SMILES
CCCCOC(=O)CC(C)OC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C14H26O8/c1-3-4-5-20-10(16)6-8(2)21-14-13(19)12(18)11(17)9(7-15)22-14/h8-9,11-15,17-19H,3-7H2,1-2H3
InChIKey
YUPCLHHTUNDMAN-UHFFFAOYSA-N
Compound name
butyl 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.16278 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.17006 173.5
[M+Na]+ 345.15200 176.7
[M-H]- 321.15550 171.4
[M+NH4]+ 340.19660 183.8
[M+K]+ 361.12594 176.9
[M+H-H2O]+ 305.16004 167.4
[M+HCOO]- 367.16098 184.8
[M+CH3COO]- 381.17663 200.6
[M+Na-2H]- 343.13745 170.7
[M]+ 322.16223 175.4
[M]- 322.16333 175.4
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

No patent data available for this compound.