CID 13981852

Benzyl hexacosanoate

Structural Information

Molecular Formula
C33H58O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C33H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-33(34)35-31-32-28-25-24-26-29-32/h24-26,28-29H,2-23,27,30-31H2,1H3
InChIKey
CNQDGFDWQZTKGG-UHFFFAOYSA-N
Compound name
benzyl hexacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

486.4437 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.45098 238.2
[M+Na]+ 509.43292 235.2
[M-H]- 485.43642 236.9
[M+NH4]+ 504.47752 245.3
[M+K]+ 525.40686 228.2
[M+H-H2O]+ 469.44096 227.5
[M+HCOO]- 531.44190 254.1
[M+CH3COO]- 545.45755 245.7
[M+Na-2H]- 507.41837 232.1
[M]+ 486.44315 248.2
[M]- 486.44425 248.2
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