CID 274320

Ethyl 2-benzoyloctadecanoate

Structural Information

Molecular Formula
C27H44O3
SMILES
CCCCCCCCCCCCCCCCC(C(=O)C1=CC=CC=C1)C(=O)OCC
InChI
InChI=1S/C27H44O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-23-25(27(29)30-4-2)26(28)24-21-18-17-19-22-24/h17-19,21-22,25H,3-16,20,23H2,1-2H3
InChIKey
YZNVOVMEJIKNMV-UHFFFAOYSA-N
Compound name
ethyl 2-benzoyloctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.32904 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.336316 215.0
[M+Na]+ 439.318258 214.3
[M-H]- 415.321764 215.2
[M+NH4]+ 434.362863 224.8
[M+K]+ 455.292198 209.8
[M+H-H2O]+ 399.326300 205.7
[M+HCOO]- 461.327241 231.4
[M+CH3COO]- 475.342891 230.9
[M+Na-2H]- 437.303706 209.6
[M]+ 416.32849142 222.3
[M]- 416.32958858 222.3
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.