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

323
Patents

338.31848 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.