CID 137553767

Chebi:143262

Structural Information

Molecular Formula

C₂₀H₂₆O₆

SMILES

COC1=CC(=CC(=C1O)[C@H](CC2=CC(=C(C=C2)O)OC)CO)CCCO

InChI

InChI=1S/C20H26O6/c1-25-18-10-14(5-6-17(18)23)8-15(12-22)16-9-13(4-3-7-21)11-19(26-2)20(16)24/h5-6,9-11,15,21-24H,3-4,7-8,12H2,1-2H3/t15-/m1/s1

InChIKey

QTGXBVBJDIWUBL-OAHLLOKOSA-N

Compound name

2-[(2S)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-(3-hydroxypropyl)-6-methoxyphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 362.17294 Da
Monoisotopic Mass: 2.4
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]+	363.180216	186.0
[M+Na]+	385.162158	191.5
[M-H]-	361.165664	187.5
[M+NH4]+	380.206763	196.1
[M+K]+	401.136098	187.8
[M+H-H2O]+	345.170200	178.1
[M+HCOO]-	407.171141	202.2
[M+CH3COO]-	421.186791	210.0
[M+Na-2H]-	383.147606	184.4
[M]+	362.17239142	189.7
[M]-	362.17348858	189.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.