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

49894
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

literature stripe

Patent stripe

patents stripe