CID 131753165

2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-xyloside

Structural Information

Molecular Formula

C₁₈H₂₈O₉

SMILES

COC1=C(C=CC(=C1)CCCO)OC(CO)COC2C(C(C(CO2)O)O)O

InChI

InChI=1S/C18H28O9/c1-24-15-7-11(3-2-6-19)4-5-14(15)27-12(8-20)9-25-18-17(23)16(22)13(21)10-26-18/h4-5,7,12-13,16-23H,2-3,6,8-10H2,1H3

InChIKey

OWQQMQRFNZHYAU-UHFFFAOYSA-N

Compound name

2-[3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy]oxane-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 388.17334 Da
Monoisotopic Mass: -1.0
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]+	389.180616	188.1
[M+Na]+	411.162558	190.5
[M-H]-	387.166064	187.9
[M+NH4]+	406.207163	194.6
[M+K]+	427.136498	190.0
[M+H-H2O]+	371.170600	180.1
[M+HCOO]-	433.171541	198.8
[M+CH3COO]-	447.187191	210.7
[M+Na-2H]-	409.148006	186.0
[M]+	388.17279142	190.3
[M]-	388.17388858	190.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.