CID 3020589

Benzyl docosanoate

Structural Information

Molecular Formula
C29H50O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(30)31-27-28-24-21-20-22-25-28/h20-22,24-25H,2-19,23,26-27H2,1H3
InChIKey
FYOGVGKALAEVBF-UHFFFAOYSA-N
Compound name
benzyl docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

430.38107 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.388346 221.0
[M+Na]+ 453.370288 219.7
[M-H]- 429.373794 220.5
[M+NH4]+ 448.414893 230.5
[M+K]+ 469.344228 213.7
[M+H-H2O]+ 413.378330 211.1
[M+HCOO]- 475.379271 238.3
[M+CH3COO]- 489.394921 234.2
[M+Na-2H]- 451.355736 216.9
[M]+ 430.38052142 229.5
[M]- 430.38161858 229.5
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