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]+ 417.33632 215.0
[M+Na]+ 439.31826 214.3
[M-H]- 415.32176 215.2
[M+NH4]+ 434.36286 224.8
[M+K]+ 455.29220 209.8
[M+H-H2O]+ 399.32630 205.7
[M+HCOO]- 461.32724 231.4
[M+CH3COO]- 475.34289 230.9
[M+Na-2H]- 437.30371 209.6
[M]+ 416.32849 222.3
[M]- 416.32959 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.