CID 85985599

Omega-hydroxyphytanate

Structural Information

Molecular Formula

C₂₀H₄₀O₃

SMILES

CC(CCCC(C)CCCC(C)CO)CCCC(C)CC(=O)O

InChI

InChI=1S/C20H40O3/c1-16(10-6-12-18(3)14-20(22)23)8-5-9-17(2)11-7-13-19(4)15-21/h16-19,21H,5-15H2,1-4H3,(H,22,23)

InChIKey

CBZPGRKSSXCZLI-UHFFFAOYSA-N

Compound name

16-hydroxy-3,7,11,15-tetramethylhexadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 328.29776 Da
Monoisotopic Mass: 6.9
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]+	329.305036	193.0
[M+Na]+	351.286978	192.8
[M-H]-	327.290484	188.2
[M+NH4]+	346.331583	205.4
[M+K]+	367.260918	190.4
[M+H-H2O]+	311.295020	186.6
[M+HCOO]-	373.295961	205.1
[M+CH3COO]-	387.311611	213.1
[M+Na-2H]-	349.272426	185.3
[M]+	328.29721142	196.1
[M]-	328.29830858	196.1

Literature stripe

literature stripe

Patent stripe

patents stripe