CID 71333361

Benzyl octacosanoate

Structural Information

Molecular Formula
C35H62O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C35H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-32-35(36)37-33-34-30-27-26-28-31-34/h26-28,30-31H,2-25,29,32-33H2,1H3
InChIKey
ZNQFQCYMBZOKPV-UHFFFAOYSA-N
Compound name
benzyl octacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

514.475 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.48228 246.7
[M+Na]+ 537.46422 242.8
[M-H]- 513.46772 244.9
[M+NH4]+ 532.50882 252.6
[M+K]+ 553.43816 235.3
[M+H-H2O]+ 497.47226 235.6
[M+HCOO]- 559.47320 261.8
[M+CH3COO]- 573.48885 251.4
[M+Na-2H]- 535.44967 239.5
[M]+ 514.47445 257.3
[M]- 514.47555 257.3
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