CID 481688

2-(4-methoxyphenyl)ethyl pentacosanoate

Structural Information

Molecular Formula
C34H60O3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC1=CC=C(C=C1)OC
InChI
InChI=1S/C34H60O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(35)37-31-30-32-26-28-33(36-2)29-27-32/h26-29H,3-25,30-31H2,1-2H3
InChIKey
CBDLIIBHINFEIP-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)ethyl pentacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

516.4542 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.46148 245.1
[M+Na]+ 539.44342 242.5
[M-H]- 515.44692 243.9
[M+NH4]+ 534.48802 251.2
[M+K]+ 555.41736 235.9
[M+H-H2O]+ 499.45146 234.3
[M+HCOO]- 561.45240 260.8
[M+CH3COO]- 575.46805 251.4
[M+Na-2H]- 537.42887 237.9
[M]+ 516.45365 257.2
[M]- 516.45475 257.2
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

No patent data available for this compound.