CID 131751791

11,13-octacosanedione

Structural Information

Molecular Formula
C28H54O2
SMILES
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCC
InChI
InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-28(30)26-27(29)24-22-20-18-12-10-8-6-4-2/h3-26H2,1-2H3
InChIKey
MVMRXTXLZRVLOT-UHFFFAOYSA-N
Compound name
octacosane-11,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.41238 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.41966 222.3
[M+Na]+ 445.40160 220.5
[M-H]- 421.40510 218.4
[M+NH4]+ 440.44620 222.2
[M+K]+ 461.37554 215.1
[M+H-H2O]+ 405.40964 213.8
[M+HCOO]- 467.41058 230.2
[M+CH3COO]- 481.42623 236.4
[M+Na-2H]- 443.38705 215.2
[M]+ 422.41183 232.1
[M]- 422.41293 232.1
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.