CID 445571

2-tridecanoyloxy-pentadecanoic acid

Structural Information

Molecular Formula
C28H54O4
SMILES
CCCCCCCCCCCC[C@@H](CC(=O)O)OC(=O)CCCCCCCCCCCC
InChI
InChI=1S/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27(29)30)32-28(31)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)/t26-/m0/s1
InChIKey
WLKQLKMXKFGMQI-SANMLTNESA-N
Compound name
(3S)-3-tridecanoyloxypentadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.40222 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.40950 225.4
[M+Na]+ 477.39144 231.7
[M-H]- 453.39494 213.5
[M+NH4]+ 472.43604 226.8
[M+K]+ 493.36538 230.2
[M+H-H2O]+ 437.39948 220.2
[M+HCOO]- 499.40042 230.2
[M+CH3COO]- 513.41607 237.5
[M+Na-2H]- 475.37689 220.1
[M]+ 454.40167 225.5
[M]- 454.40277 225.5
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.