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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	323.170056	173.5
[M+Na]+	345.151998	176.7
[M-H]-	321.155504	171.4
[M+NH4]+	340.196603	183.8
[M+K]+	361.125938	176.9
[M+H-H2O]+	305.160040	167.4
[M+HCOO]-	367.160981	184.8
[M+CH3COO]-	381.176631	200.6
[M+Na-2H]-	343.137446	170.7
[M]+	322.16223142	175.4
[M]-	322.16332858	175.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.