CID 126844

27-oxooctacosanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

15
Patents

438.4073 Da
Monoisotopic Mass

11.5
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

patents stripe