CID 71370172

11-oxooctacosanoic acid

Structural Information

Molecular Formula
C28H54O3
SMILES
CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCC(=O)O
InChI
InChI=1S/C28H54O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-24-27(29)25-22-19-16-14-17-20-23-26-28(30)31/h2-26H2,1H3,(H,30,31)
InChIKey
AKDNCHSRFCFLGP-UHFFFAOYSA-N
Compound name
11-oxooctacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.4073 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.41458 225.0
[M+Na]+ 461.39652 222.7
[M-H]- 437.40002 208.9
[M+NH4]+ 456.44112 222.1
[M+K]+ 477.37046 217.0
[M+H-H2O]+ 421.40456 216.5
[M+HCOO]- 483.40550 230.1
[M+CH3COO]- 497.42115 235.6
[M+Na-2H]- 459.38197 217.5
[M]+ 438.40675 223.3
[M]- 438.40785 223.3
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

No patent data available for this compound.