CID 101512754

1-dodecanoyl-2-hexadecanoyl-3-octadecanoyl-sn-glycerol

Structural Information

Molecular Formula
C49H94O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C49H94O6/c1-4-7-10-13-16-19-21-23-24-26-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-22-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m0/s1
InChIKey
HBNALZRPCNRSPZ-DXQCBLCSSA-N
Compound name
[(2S)-3-dodecanoyloxy-2-hexadecanoyloxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
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 305.0
[M+Na]+ 801.69422 304.1
[M+NH4]+ 796.73882 307.4
[M+K]+ 817.66816 306.9
[M-H]- 777.69772 288.1
[M+Na-2H]- 799.67967 300.2
[M]+ 778.70445 301.1
[M]- 778.70555 301.1
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

No patent data available for this compound.