CID 26840

Phytanic acid

Structural Information

Molecular Formula

C₂₀H₄₀O₂

SMILES

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

InChI

InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)

InChIKey

RLCKHJSFHOZMDR-UHFFFAOYSA-N

Compound name

3,7,11,15-tetramethylhexadecanoic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 546
References: 11632
Patents: 312.30283 Da
Monoisotopic Mass: 8.3
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]+	313.31011	185.9
[M+Na]+	335.29205	191.5
[M+NH4]+	330.33665	190.5
[M+K]+	351.26599	186.6
[M-H]-	311.29555	183.1
[M+Na-2H]-	333.27750	184.0
[M]+	312.30228	185.4
[M]-	312.30338	185.4

Literature stripe

literature stripe

Patent stripe

patents stripe