CID 3025489

Behenyl benzoate

Structural Information

Molecular Formula
C29H50O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31-29(30)28-25-22-21-23-26-28/h21-23,25-26H,2-20,24,27H2,1H3
InChIKey
IACXYDVFQDGXJF-UHFFFAOYSA-N
Compound name
docosyl benzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

410
Patents

430.38107 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.38835 221.0
[M+Na]+ 453.37029 219.7
[M-H]- 429.37379 220.5
[M+NH4]+ 448.41489 230.5
[M+K]+ 469.34423 213.7
[M+H-H2O]+ 413.37833 211.1
[M+HCOO]- 475.37927 238.3
[M+CH3COO]- 489.39492 234.2
[M+Na-2H]- 451.35574 216.9
[M]+ 430.38052 229.5
[M]- 430.38162 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.