CID 17978147

Isopentyl beta-d-glucoside

Structural Information

Molecular Formula

C₁₁H₂₂O₆

SMILES

CC(C)CCOC1C(C(C(C(O1)CO)O)O)O

InChI

InChI=1S/C11H22O6/c1-6(2)3-4-16-11-10(15)9(14)8(13)7(5-12)17-11/h6-15H,3-5H2,1-2H3

InChIKey

PPOCTRFLRHRTTR-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 250.14163 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]+	251.148906	157.3
[M+Na]+	273.130848	162.1
[M-H]-	249.134354	155.8
[M+NH4]+	268.175453	170.9
[M+K]+	289.104788	161.6
[M+H-H2O]+	233.138890	152.1
[M+HCOO]-	295.139831	170.0
[M+CH3COO]-	309.155481	187.3
[M+Na-2H]-	271.116296	156.8
[M]+	250.14108142	156.6
[M]-	250.14217858	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe