CID 109166

68140-46-5

Structural Information

Molecular Formula
C29H54O4
SMILES
CCCCCCCCCCCCCOC(=O)CC(C=CCCCCCCCCCC)C(=O)O
InChI
InChI=1S/C29H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-28(30)26-27(29(31)32)24-22-20-18-16-14-12-10-8-6-4-2/h22,24,27H,3-21,23,25-26H2,1-2H3,(H,31,32)
InChIKey
GLFSIVIXYLULGR-UHFFFAOYSA-N
Compound name
2-(2-oxo-2-tridecoxyethyl)tetradec-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.40222 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.40950 226.7
[M+Na]+ 489.39144 233.4
[M-H]- 465.39494 215.2
[M+NH4]+ 484.43604 228.3
[M+K]+ 505.36538 231.9
[M+H-H2O]+ 449.39948 227.5
[M+HCOO]- 511.40042 231.9
[M+CH3COO]- 525.41607 239.0
[M+Na-2H]- 487.37689 214.2
[M]+ 466.40167 226.4
[M]- 466.40277 226.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.