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

literature stripe

Patent stripe

patents stripe