CID 86196543

Methyl-[12]-gingerdiol

Structural Information

Molecular Formula

C₂₄H₄₂O₄

SMILES

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

InChI

InChI=1S/C24H42O4/c1-4-5-6-7-8-9-10-11-12-13-21(25)19-22(26)16-14-20-15-17-23(27-2)24(18-20)28-3/h15,17-18,21-22,25-26H,4-14,16,19H2,1-3H3

InChIKey

JPTWXRLYILAXIR-UHFFFAOYSA-N

Compound name

1-(3,4-dimethoxyphenyl)hexadecane-3,5-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 394.30832 Da
Monoisotopic Mass: 7.2
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]+	395.315596	205.7
[M+Na]+	417.297538	206.7
[M-H]-	393.301044	204.2
[M+NH4]+	412.342143	215.7
[M+K]+	433.271478	202.7
[M+H-H2O]+	377.305580	197.4
[M+HCOO]-	439.306521	220.9
[M+CH3COO]-	453.322171	222.9
[M+Na-2H]-	415.282986	200.9
[M]+	394.30777142	212.4
[M]-	394.30886858	212.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.