CID 171118606

Benzyl 24-methylhexacosanoate

Structural Information

Molecular Formula
C34H60O2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C34H60O2/c1-3-32(2)27-23-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-26-30-34(35)36-31-33-28-24-22-25-29-33/h22,24-25,28-29,32H,3-21,23,26-27,30-31H2,1-2H3
InChIKey
ITWXBLYWDCQQTK-UHFFFAOYSA-N
Compound name
benzyl 24-methylhexacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.45932 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.46660 243.6
[M+Na]+ 523.44854 240.0
[M-H]- 499.45204 242.2
[M+NH4]+ 518.49314 250.1
[M+K]+ 539.42248 233.2
[M+H-H2O]+ 483.45658 232.9
[M+HCOO]- 545.45752 258.1
[M+CH3COO]- 559.47317 249.2
[M+Na-2H]- 521.43399 235.7
[M]+ 500.45877 253.3
[M]- 500.45987 253.3
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.