CID 6428538

Phytol, acetate

Structural Information

Molecular Formula

C₂₂H₄₂O₂

SMILES

CC(C)CCCC(C)CCCC(C)CCC/C(=C/COC(=O)C)/C

InChI

InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+

InChIKey

JIGCTXHIECXYRJ-LTGZKZEYSA-N

Compound name

[(E)-3,7,11,15-tetramethylhexadec-2-enyl] acetate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 4
References: 323
Patents: 338.31848 Da
Monoisotopic Mass: 8.8
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]+	339.32576	196.7
[M+Na]+	361.30770	197.1
[M-H]-	337.31120	194.5
[M+NH4]+	356.35230	210.4
[M+K]+	377.28164	194.7
[M+H-H2O]+	321.31574	189.9
[M+HCOO]-	383.31668	211.2
[M+CH3COO]-	397.33233	220.0
[M+Na-2H]-	359.29315	189.1
[M]+	338.31793	202.2
[M]-	338.31903	202.2

Literature stripe

literature stripe

Patent stripe

patents stripe