CID 481672

2-(4-hydroxyphenyl)ethyl octadecanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

404.32904 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.33632 210.3
[M+Na]+ 427.31826 210.7
[M-H]- 403.32176 209.4
[M+NH4]+ 422.36286 220.4
[M+K]+ 443.29220 205.2
[M+H-H2O]+ 387.32630 201.3
[M+HCOO]- 449.32724 227.3
[M+CH3COO]- 463.34289 225.9
[M+Na-2H]- 425.30371 206.8
[M]+ 404.32849 217.7
[M]- 404.32959 217.7
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

patents stripe