CID 171118602

Benzyl pentacosanoate

Structural Information

Molecular Formula
C32H56O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C32H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32(33)34-30-31-27-24-23-25-28-31/h23-25,27-28H,2-22,26,29-30H2,1H3
InChIKey
VDZWWVTYWVGERL-UHFFFAOYSA-N
Compound name
benzyl pentacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.42804 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.43532 234.0
[M+Na]+ 495.41726 231.4
[M-H]- 471.42076 232.8
[M+NH4]+ 490.46186 241.7
[M+K]+ 511.39120 224.6
[M+H-H2O]+ 455.42530 223.4
[M+HCOO]- 517.42624 250.2
[M+CH3COO]- 531.44189 242.8
[M+Na-2H]- 493.40271 228.3
[M]+ 472.42749 243.5
[M]- 472.42859 243.5
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.