CID 113555

B-propylgalactopyranoside

Structural Information

Molecular Formula

C₉H₁₈O₆

SMILES

CCCOC1C(C(C(C(O1)CO)O)O)O

InChI

InChI=1S/C9H18O6/c1-2-3-14-9-8(13)7(12)6(11)5(4-10)15-9/h5-13H,2-4H2,1H3

InChIKey

ITOWTHYPYGRTRL-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-6-propoxyoxane-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 104
Patents: 222.11034 Da
Monoisotopic Mass: -1.3
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]+	223.117616	148.0
[M+Na]+	245.099558	153.9
[M-H]-	221.103064	146.8
[M+NH4]+	240.144163	162.8
[M+K]+	261.073498	153.3
[M+H-H2O]+	205.107600	143.0
[M+HCOO]-	267.108541	162.3
[M+CH3COO]-	281.124191	180.3
[M+Na-2H]-	243.085006	149.8
[M]+	222.10979142	147.2
[M]-	222.11088858	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe