CID 87208535

Tridecyl stearoyl stearate

Structural Information

Molecular Formula
C49H96O3
SMILES
CCCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCC
InChI
InChI=1S/C49H96O3/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48(50)47(44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2)49(51)52-46-43-40-37-34-31-21-18-15-12-9-6-3/h47H,4-46H2,1-3H3
InChIKey
ZEDCMAVKVRICGA-UHFFFAOYSA-N
Compound name
tridecyl 2-hexadecyl-3-oxoicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

139
Patents

732.73596 Da
Monoisotopic Mass

23.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.74324 295.2
[M+Na]+ 755.72518 299.5
[M-H]- 731.72868 275.1
[M+NH4]+ 750.76978 297.6
[M+K]+ 771.69912 306.6
[M+H-H2O]+ 715.73322 294.8
[M+HCOO]- 777.73416 293.6
[M+CH3COO]- 791.74981 295.9
[M+Na-2H]- 753.71063 275.0
[M]+ 732.73541 295.7
[M]- 732.73651 295.7
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