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
3
Annotation Hits

0
References

403
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

literature stripe

Patent stripe

patents stripe