CID 617319

2-palmitoyloxypalmityl palmitate

Structural Information

Molecular Formula
C48H94O4
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C48H94O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-47(49)51-45-46(42-39-36-33-30-27-24-21-18-15-12-9-6-3)52-48(50)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3
InChIKey
JBXHTKYUTHLVLY-UHFFFAOYSA-N
Compound name
2-hexadecanoyloxyhexadecyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

734.7152 Da
Monoisotopic Mass

21.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.72248 295.0
[M+Na]+ 757.70442 299.0
[M-H]- 733.70792 276.0
[M+NH4]+ 752.74902 298.3
[M+K]+ 773.67836 305.5
[M+H-H2O]+ 717.71246 294.8
[M+HCOO]- 779.71340 293.9
[M+CH3COO]- 793.72905 294.1
[M+Na-2H]- 755.68987 274.7
[M]+ 734.71465 295.6
[M]- 734.71575 295.6
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