CID 3085795

Triglycerol pentalaurate

Structural Information

Molecular Formula
C26H50O9
SMILES
CCCCCCCCCCCC(=O)OC[C@@H](COC[C@@H](COC[C@@H](CO)O)O)OC(=O)CCCC
InChI
InChI=1S/C26H50O9/c1-3-5-7-8-9-10-11-12-13-15-25(30)34-21-24(35-26(31)14-6-4-2)20-33-19-23(29)18-32-17-22(28)16-27/h22-24,27-29H,3-21H2,1-2H3/t22-,23-,24-/m1/s1
InChIKey
RNUFZCXHBHHJGV-WXFUMESZSA-N
Compound name
[(2R)-3-[(2R)-3-[(2R)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-pentanoyloxypropyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.3455 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.35278 231.6
[M+Na]+ 529.33472 234.5
[M-H]- 505.33822 225.7
[M+NH4]+ 524.37932 235.2
[M+K]+ 545.30866 232.8
[M+H-H2O]+ 489.34276 232.0
[M+HCOO]- 551.34370 229.0
[M+CH3COO]- 565.35935 237.6
[M+Na-2H]- 527.32017 217.3
[M]+ 506.34495 229.7
[M]- 506.34605 229.7
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.