CID 171118607

Benzyl heptacosanoate

Structural Information

Molecular Formula
C34H60O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C34H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31-34(35)36-32-33-29-26-25-27-30-33/h25-27,29-30H,2-24,28,31-32H2,1H3
InChIKey
JRBSHYRTZXMQPX-UHFFFAOYSA-N
Compound name
benzyl heptacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.45932 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.46660 242.5
[M+Na]+ 523.44854 239.0
[M-H]- 499.45204 240.9
[M+NH4]+ 518.49314 249.0
[M+K]+ 539.42248 231.7
[M+H-H2O]+ 483.45658 231.6
[M+HCOO]- 545.45752 258.0
[M+CH3COO]- 559.47317 248.5
[M+Na-2H]- 521.43399 235.8
[M]+ 500.45877 252.7
[M]- 500.45987 252.7
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

No patent data available for this compound.