CID 637195

Phytyl acetate

Structural Information

Molecular Formula
C22H42O2
SMILES
C[C@@H](CCC[C@@H](C)CCC/C(=C/COC(=O)C)/C)CCCC(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+/t19-,20-/m1/s1
InChIKey
JIGCTXHIECXYRJ-ILWBRPEASA-N
Compound name
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

4
References

324
Patents

338.31848 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.325756 196.7
[M+Na]+ 361.307698 197.1
[M-H]- 337.311204 194.5
[M+NH4]+ 356.352303 210.4
[M+K]+ 377.281638 194.7
[M+H-H2O]+ 321.315740 189.9
[M+HCOO]- 383.316681 211.2
[M+CH3COO]- 397.332331 220.0
[M+Na-2H]- 359.293146 189.1
[M]+ 338.31793142 202.2
[M]- 338.31902858 202.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe