CID 131802085

Dg(8:0/13:0/0:0)

Structural Information

Molecular Formula
C24H46O5
SMILES
CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC
InChI
InChI=1S/C24H46O5/c1-3-5-7-9-10-11-12-13-15-17-19-24(27)29-22(20-25)21-28-23(26)18-16-14-8-6-4-2/h22,25H,3-21H2,1-2H3/t22-/m0/s1
InChIKey
PPOHFHWYIBFTFK-QFIPXVFZSA-N
Compound name
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

414.33453 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.341806 213.9
[M+Na]+ 437.323748 213.0
[M-H]- 413.327254 204.3
[M+NH4]+ 432.368353 216.2
[M+K]+ 453.297688 210.0
[M+H-H2O]+ 397.331790 205.9
[M+HCOO]- 459.332731 220.4
[M+CH3COO]- 473.348381 227.2
[M+Na-2H]- 435.309196 207.4
[M]+ 414.33398142 214.2
[M]- 414.33507858 214.2
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.