CID 73981662

Butyl (s)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside]

Structural Information

Molecular Formula
C19H34O12
SMILES
CCCCOC(=O)CC(C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O
InChI
InChI=1S/C19H34O12/c1-3-4-5-27-12(21)6-9(2)30-19-17(26)15(24)14(23)11(31-19)8-29-18-16(25)13(22)10(20)7-28-18/h9-11,13-20,22-26H,3-8H2,1-2H3
InChIKey
MLIAQAVEASULJH-UHFFFAOYSA-N
Compound name
butyl 3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

454.20502 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.21230 202.8
[M+Na]+ 477.19424 205.3
[M+NH4]+ 472.23884 202.1
[M+K]+ 493.16818 208.0
[M-H]- 453.19774 200.5
[M+Na-2H]- 475.17969 195.9
[M]+ 454.20447 201.5
[M]- 454.20557 201.5
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

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