CID 85300726

3-hydroxy-4-isopropylbenzyl alcohol 3-glucoside

Structural Information

Molecular Formula

C₁₆H₂₄O₇

SMILES

CC(C)C1=C(C=C(C=C1)CO)OC2C(C(C(C(O2)CO)O)O)O

InChI

InChI=1S/C16H24O7/c1-8(2)10-4-3-9(6-17)5-11(10)22-16-15(21)14(20)13(19)12(7-18)23-16/h3-5,8,12-21H,6-7H2,1-2H3

InChIKey

IILRAPUPZQMHJL-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-6-[5-(hydroxymethyl)-2-propan-2-ylphenoxy]oxane-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 328.1522 Da
Monoisotopic Mass: -0.2
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]+	329.159476	176.0
[M+Na]+	351.141418	180.8
[M-H]-	327.144924	176.7
[M+NH4]+	346.186023	185.6
[M+K]+	367.115358	179.2
[M+H-H2O]+	311.149460	169.3
[M+HCOO]-	373.150401	187.0
[M+CH3COO]-	387.166051	201.5
[M+Na-2H]-	349.126866	173.6
[M]+	328.15165142	175.0
[M]-	328.15274858	175.0

Literature stripe

literature stripe

Patent stripe

patents stripe