CID 6326763

(2s)-2-hydroxyphytanate

Structural Information

Molecular Formula

C₂₀H₄₀O₃

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)[C@@H](C(=O)O)O

InChI

InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/t16?,17?,18?,19-/m0/s1

InChIKey

CGKMKXBKVBXUGK-LFVBFMBRSA-N

Compound name

(2S)-2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 328.29776 Da
Monoisotopic Mass: 7.6
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]+	329.305036	192.7
[M+Na]+	351.286978	192.3
[M-H]-	327.290484	188.0
[M+NH4]+	346.331583	205.0
[M+K]+	367.260918	190.5
[M+H-H2O]+	311.295020	186.5
[M+HCOO]-	373.295961	203.8
[M+CH3COO]-	387.311611	214.0
[M+Na-2H]-	349.272426	183.8
[M]+	328.29721142	195.2
[M]-	328.29830858	195.2

Literature stripe

literature stripe

Patent stripe

patents stripe