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

1
Patents

466.3447 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.35198 226.4
[M+Na]+ 489.33392 226.1
[M-H]- 465.33742 229.6
[M+NH4]+ 484.37852 234.0
[M+K]+ 505.30786 219.9
[M+H-H2O]+ 449.34196 215.1
[M+HCOO]- 511.34290 244.5
[M+CH3COO]- 525.35855 238.6
[M+Na-2H]- 487.31937 223.1
[M]+ 466.34415 234.4
[M]- 466.34525 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