CID 25271613

3-oxohexacosanoic acid

Structural Information

Molecular Formula
C26H50O3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)O
InChI
InChI=1S/C26H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)24-26(28)29/h2-24H2,1H3,(H,28,29)
InChIKey
PJQXMTFEXFYZCU-UHFFFAOYSA-N
Compound name
3-oxohexacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

410.376 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.38328 216.4
[M+Na]+ 433.36522 214.9
[M-H]- 409.36872 211.5
[M+NH4]+ 428.40982 215.0
[M+K]+ 449.33916 209.8
[M+H-H2O]+ 393.37326 208.3
[M+HCOO]- 455.37420 223.6
[M+CH3COO]- 469.38985 229.8
[M+Na-2H]- 431.35067 209.9
[M]+ 410.37545 225.0
[M]- 410.37655 225.0
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