CID 3085455

Hexaglycerol tristearate

Structural Information

Molecular Formula
C48H90O17
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC[C@@H](COC[C@@H](COC[C@@H](COC[C@@H](COC[C@@H](CO)OC(=O)CCCC)OC(=O)CC)O)OC(=O)CCC)O)O
InChI
InChI=1S/C48H90O17/c1-5-9-11-12-13-14-15-16-17-18-19-20-21-22-23-26-46(54)62-33-41(52)32-57-28-39(50)29-59-36-44(65-47(55)24-7-3)37-60-31-40(51)30-58-35-43(64-45(53)8-4)38-61-34-42(27-49)63-48(56)25-10-6-2/h39-44,49-52H,5-38H2,1-4H3/t39-,40+,41+,42+,43-,44-/m0/s1
InChIKey
SBFLFRSXNYZPEH-YMKFFAQDSA-N
Compound name
[(2R)-3-[(2S)-3-[(2S)-2-butanoyloxy-3-[(2R)-2-hydroxy-3-[(2S)-3-[(2R)-3-hydroxy-2-pentanoyloxypropoxy]-2-propanoyloxypropoxy]propoxy]propoxy]-2-hydroxypropoxy]-2-hydroxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

489
Patents

938.6178 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.62508 337.0
[M+Na]+ 961.60702 334.4
[M-H]- 937.61052 335.2
[M+NH4]+ 956.65162 351.7
[M+K]+ 977.58096 342.4
[M+H-H2O]+ 921.61506 337.1
[M+HCOO]- 983.61600 312.3
[M+CH3COO]- 997.63165 306.4
[M+Na-2H]- 959.59247 313.0
[M]+ 938.61725 343.9
[M]- 938.61835 343.9
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