CID 10960543

Octacosan-2-one

Structural Information

Molecular Formula
C28H56O
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C
InChI
InChI=1S/C28H56O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(2)29/h3-27H2,1-2H3
InChIKey
BBJSMNGJPBTQER-UHFFFAOYSA-N
Compound name
octacosan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

408.4331 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.44038 220.1
[M+Na]+ 431.42232 218.2
[M-H]- 407.42582 216.1
[M+NH4]+ 426.46692 221.2
[M+K]+ 447.39626 212.5
[M+H-H2O]+ 391.43036 211.5
[M+HCOO]- 453.43130 235.9
[M+CH3COO]- 467.44695 234.8
[M+Na-2H]- 429.40777 214.1
[M]+ 408.43255 229.8
[M]- 408.43365 229.8
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