CID 481685

2-(4-methoxyphenyl)ethyl docosanoate

Structural Information

Molecular Formula
C31H54O3
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCC1=CC=C(C=C1)OC
InChI
InChI=1S/C31H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(32)34-28-27-29-23-25-30(33-2)26-24-29/h23-26H,3-22,27-28H2,1-2H3
InChIKey
XWUFZTKFMBUNQV-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)ethyl docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

474.4073 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.41458 232.3
[M+Na]+ 497.39652 231.0
[M-H]- 473.40002 231.8
[M+NH4]+ 492.44112 240.2
[M+K]+ 513.37046 225.1
[M+H-H2O]+ 457.40456 222.0
[M+HCOO]- 519.40550 249.1
[M+CH3COO]- 533.42115 242.9
[M+Na-2H]- 495.38197 226.6
[M]+ 474.40675 243.3
[M]- 474.40785 243.3
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.