CID 481684

2-(4-methoxyphenyl)ethyl icosanoate

Structural Information

Molecular Formula
C29H50O3
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OCCC1=CC=C(C=C1)OC
InChI
InChI=1S/C29H50O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(30)32-26-25-27-21-23-28(31-2)24-22-27/h21-24H,3-20,25-26H2,1-2H3
InChIKey
NEVYSGGNGQBMBW-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)ethyl icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.376 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.38328 223.6
[M+Na]+ 469.36522 223.2
[M-H]- 445.36872 223.5
[M+NH4]+ 464.40982 232.7
[M+K]+ 485.33916 217.8
[M+H-H2O]+ 429.37326 213.7
[M+HCOO]- 491.37420 241.1
[M+CH3COO]- 505.38985 237.1
[M+Na-2H]- 467.35067 218.9
[M]+ 446.37545 233.9
[M]- 446.37655 233.9
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

No patent data available for this compound.