CID 3015309

Hexyl docosanoate

Structural Information

Molecular Formula
C28H56O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCC
InChI
InChI=1S/C28H56O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28(29)30-27-25-8-6-4-2/h3-27H2,1-2H3
InChIKey
SZHHTCPIUIMTIX-UHFFFAOYSA-N
Compound name
hexyl docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

530
Patents

424.42804 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.435316 223.3
[M+Na]+ 447.417258 221.5
[M-H]- 423.420764 219.4
[M+NH4]+ 442.461863 224.3
[M+K]+ 463.391198 216.3
[M+H-H2O]+ 407.425300 214.6
[M+HCOO]- 469.426241 235.8
[M+CH3COO]- 483.441891 235.9
[M+Na-2H]- 445.402706 217.4
[M]+ 424.42749142 234.4
[M]- 424.42858858 234.4
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

patents stripe