CID 119614

2,3-dipropiono-1-stearin

Structural Information

Molecular Formula
C27H50O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC)OC(=O)CC
InChI
InChI=1S/C27H50O6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)32-23-24(33-26(29)6-3)22-31-25(28)5-2/h24H,4-23H2,1-3H3
InChIKey
OJHVHISDCQKHDC-UHFFFAOYSA-N
Compound name
2,3-di(propanoyloxy)propyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

244
Patents

470.36075 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.368026 225.9
[M+Na]+ 493.349968 233.6
[M-H]- 469.353474 218.6
[M+NH4]+ 488.394573 233.1
[M+K]+ 509.323908 231.4
[M+H-H2O]+ 453.358010 229.2
[M+HCOO]- 515.358951 231.5
[M+CH3COO]- 529.374601 239.5
[M+Na-2H]- 491.335416 215.0
[M]+ 470.36020142 227.4
[M]- 470.36129858 227.4
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

patents stripe