CID 11416878

Schembl8236681

Structural Information

Molecular Formula

C₂₀H₃₂O₅

SMILES

CCCCCC(CC(CCC1=CC(=C(C=C1)OC)OC)O)OC(=O)C

InChI

InChI=1S/C20H32O5/c1-5-6-7-8-18(25-15(2)21)14-17(22)11-9-16-10-12-19(23-3)20(13-16)24-4/h10,12-13,17-18,22H,5-9,11,14H2,1-4H3

InChIKey

MVMCYBCRYZSVDR-UHFFFAOYSA-N

Compound name

[1-(3,4-dimethoxyphenyl)-3-hydroxydecan-5-yl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 352.22498 Da
Monoisotopic Mass: 4.5
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]+	353.23226	188.8
[M+Na]+	375.21420	192.0
[M-H]-	351.21770	189.7
[M+NH4]+	370.25880	201.1
[M+K]+	391.18814	190.5
[M+H-H2O]+	335.22224	181.2
[M+HCOO]-	397.22318	206.4
[M+CH3COO]-	411.23883	215.2
[M+Na-2H]-	373.19965	185.6
[M]+	352.22443	196.1
[M]-	352.22553	196.1

Literature stripe

literature stripe

Patent stripe

patents stripe