CID 14237706

Sanshodiol

Structural Information

Molecular Formula

C₂₀H₂₂O₆

SMILES

COC1=C(C=CC(=C1)C2C(C(CO2)CC3=CC4=C(C=C3)OCO4)CO)O

InChI

InChI=1S/C20H22O6/c1-23-18-8-13(3-4-16(18)22)20-15(9-21)14(10-24-20)6-12-2-5-17-19(7-12)26-11-25-17/h2-5,7-8,14-15,20-22H,6,9-11H2,1H3

InChIKey

GRYMYKQGSSTJBA-UHFFFAOYSA-N

Compound name

4-[4-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 358.14163 Da
Monoisotopic Mass: 2.6
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]+	359.148906	181.6
[M+Na]+	381.130848	188.4
[M-H]-	357.134354	192.1
[M+NH4]+	376.175453	193.6
[M+K]+	397.104788	187.8
[M+H-H2O]+	341.138890	176.5
[M+HCOO]-	403.139831	197.6
[M+CH3COO]-	417.155481	192.6
[M+Na-2H]-	379.116296	181.7
[M]+	358.14108142	185.4
[M]-	358.14217858	185.4

Literature stripe

literature stripe

Patent stripe

patents stripe