CID 545606

56599-89-4

Structural Information

Molecular Formula
C49H94O6
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C49H94O6/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-47(50)53-44-46(55-49(52)43-40-37-34-31-26-21-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-28-25-23-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3
InChIKey
NSQZMMPMMBEIIA-UHFFFAOYSA-N
Compound name
(3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

6
Patents

778.705 Da
Monoisotopic Mass

20.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.71228 300.8
[M+Na]+ 801.69422 304.7
[M-H]- 777.69772 285.1
[M+NH4]+ 796.73882 307.6
[M+K]+ 817.66816 311.5
[M+H-H2O]+ 761.70226 301.5
[M+HCOO]- 823.70320 297.8
[M+CH3COO]- 837.71885 298.9
[M+Na-2H]- 799.67967 280.5
[M]+ 778.70445 302.1
[M]- 778.70555 302.1
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