CID 109247

Glycerol tri(2-hexyldecanoate)

Structural Information

Molecular Formula
C51H98O6
SMILES
CCCCCCCCC(CCCCCC)C(=O)OCC(COC(=O)C(CCCCCC)CCCCCCCC)OC(=O)C(CCCCCC)CCCCCCCC
InChI
InChI=1S/C51H98O6/c1-7-13-19-25-28-34-39-45(37-31-22-16-10-4)49(52)55-43-48(57-51(54)47(41-33-24-18-12-6)42-36-30-27-21-15-9-3)44-56-50(53)46(38-32-23-17-11-5)40-35-29-26-20-14-8-2/h45-48H,7-44H2,1-6H3
InChIKey
BXDHVEPMDVSCOF-UHFFFAOYSA-N
Compound name
2,3-bis(2-hexyldecanoyloxy)propyl 2-hexyldecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

806.7363 Da
Monoisotopic Mass

21.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.743576 304.5
[M+Na]+ 829.725518 309.7
[M-H]- 805.729024 292.8
[M+NH4]+ 824.770123 316.2
[M+K]+ 845.699458 318.9
[M+H-H2O]+ 789.733560 306.9
[M+HCOO]- 851.734501 293.7
[M+CH3COO]- 865.750151 305.6
[M+Na-2H]- 827.710966 285.7
[M]+ 806.73575142 306.9
[M]- 806.73684858 306.9
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