CID 481681

2-(4-methoxyphenyl)ethyl heptadecanoate

Structural Information

Molecular Formula
C26H44O3
SMILES
CCCCCCCCCCCCCCCCC(=O)OCCC1=CC=C(C=C1)OC
InChI
InChI=1S/C26H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(27)29-23-22-24-18-20-25(28-2)21-19-24/h18-21H,3-17,22-23H2,1-2H3
InChIKey
RHQHADAUMKJNPY-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)ethyl heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.32904 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.33632 210.3
[M+Na]+ 427.31826 211.2
[M-H]- 403.32176 210.9
[M+NH4]+ 422.36286 221.2
[M+K]+ 443.29220 206.6
[M+H-H2O]+ 387.32630 201.1
[M+HCOO]- 449.32724 228.9
[M+CH3COO]- 463.34289 228.4
[M+Na-2H]- 425.30371 207.3
[M]+ 404.32849 219.6
[M]- 404.32959 219.6
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.