CID 3085794

Triglycerol pentapelargonate

Structural Information

Molecular Formula
C23H44O9
SMILES
CCCCCCCCC(=O)OC[C@@H](COC[C@@H](COC[C@@H](CO)O)O)OC(=O)CCCC
InChI
InChI=1S/C23H44O9/c1-3-5-7-8-9-10-12-22(27)31-18-21(32-23(28)11-6-4-2)17-30-16-20(26)15-29-14-19(25)13-24/h19-21,24-26H,3-18H2,1-2H3/t19-,20-,21-/m1/s1
InChIKey
VFJZRTGVGGXFML-NJDAHSKKSA-N
Compound name
[(2R)-3-[(2R)-3-[(2R)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-pentanoyloxypropyl] nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

464.29852 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.30580 220.8
[M+Na]+ 487.28774 224.2
[M-H]- 463.29124 216.0
[M+NH4]+ 482.33234 224.4
[M+K]+ 503.26168 221.3
[M+H-H2O]+ 447.29578 221.6
[M+HCOO]- 509.29672 219.4
[M+CH3COO]- 523.31237 229.2
[M+Na-2H]- 485.27319 207.9
[M]+ 464.29797 219.0
[M]- 464.29907 219.0
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

patents stripe