CID 10470

Octacosanoic acid

Structural Information

Molecular Formula
C28H56O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)
InChIKey
UTOPWMOLSKOLTQ-UHFFFAOYSA-N
Compound name
octacosanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

40
References

49988
Patents

424.42804 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.43532 222.9
[M+Na]+ 447.41726 220.6
[M-H]- 423.42076 217.5
[M+NH4]+ 442.46186 221.1
[M+K]+ 463.39120 214.5
[M+H-H2O]+ 407.42530 214.4
[M+HCOO]- 469.42624 233.1
[M+CH3COO]- 483.44189 233.9
[M+Na-2H]- 445.40271 216.6
[M]+ 424.42749 232.2
[M]- 424.42859 232.2
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.