CID 246519

4-benzyloxyphenyl stearate

Structural Information

Molecular Formula
C31H46O3
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)OCC2=CC=CC=C2
InChI
InChI=1S/C31H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-31(32)34-30-25-23-29(24-26-30)33-27-28-20-17-16-18-21-28/h16-18,20-21,23-26H,2-15,19,22,27H2,1H3
InChIKey
UCRLEKRZANBRGU-UHFFFAOYSA-N
Compound name
(4-phenylmethoxyphenyl) octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.3447 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.351976 226.4
[M+Na]+ 489.333918 226.1
[M-H]- 465.337424 229.6
[M+NH4]+ 484.378523 234.0
[M+K]+ 505.307858 219.9
[M+H-H2O]+ 449.341960 215.1
[M+HCOO]- 511.342901 244.5
[M+CH3COO]- 525.358551 238.6
[M+Na-2H]- 487.319366 223.1
[M]+ 466.34415142 234.4
[M]- 466.34524858 234.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe