CID 481682

2-(4-methoxyphenyl)ethyl octadecanoate

Structural Information

Molecular Formula
C27H46O3
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCC1=CC=C(C=C1)OC
InChI
InChI=1S/C27H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(28)30-24-23-25-19-21-26(29-2)22-20-25/h19-22H,3-18,23-24H2,1-2H3
InChIKey
PYCCHKFXCFFPSS-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)ethyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.3447 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.35198 214.8
[M+Na]+ 441.33392 215.2
[M-H]- 417.33742 215.1
[M+NH4]+ 436.37852 225.0
[M+K]+ 457.30786 210.3
[M+H-H2O]+ 401.34196 205.3
[M+HCOO]- 463.34290 233.0
[M+CH3COO]- 477.35855 231.3
[M+Na-2H]- 439.31937 211.2
[M]+ 418.34415 224.4
[M]- 418.34525 224.4
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.