CID 4290702

Tripentadecanoin

Structural Information

Molecular Formula
C48H92O6
SMILES
CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
InChI
InChI=1S/C48H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46(49)52-43-45(54-48(51)42-39-36-33-30-27-24-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h45H,4-44H2,1-3H3
InChIKey
CLJLWABDLPQTHL-UHFFFAOYSA-N
Compound name
2,3-di(pentadecanoyloxy)propyl pentadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

224
Patents

764.6894 Da
Monoisotopic Mass

20.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.69668 297.6
[M+Na]+ 787.67862 301.7
[M-H]- 763.68212 282.3
[M+NH4]+ 782.72322 304.4
[M+K]+ 803.65256 308.1
[M+H-H2O]+ 747.68666 298.5
[M+HCOO]- 809.68760 295.0
[M+CH3COO]- 823.70325 296.4
[M+Na-2H]- 785.66407 277.8
[M]+ 764.68885 298.9
[M]- 764.68995 298.9
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

patents stripe