CID 86196540

[12]-gingerdiol

Structural Information

Molecular Formula

C₂₃H₄₀O₄

SMILES

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

InChI

InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20-21,24-26H,3-13,15,18H2,1-2H3

InChIKey

HWCBBIAYOKOIHB-UHFFFAOYSA-N

Compound name

1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,5-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 380.29266 Da
Monoisotopic Mass: 6.2
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]+	381.299936	201.3
[M+Na]+	403.281878	202.3
[M-H]-	379.285384	198.6
[M+NH4]+	398.326483	211.1
[M+K]+	419.255818	197.7
[M+H-H2O]+	363.289920	193.5
[M+HCOO]-	425.290861	215.3
[M+CH3COO]-	439.306511	217.6
[M+Na-2H]-	401.267326	196.6
[M]+	380.29211142	205.8
[M]-	380.29320858	205.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.