CID 131778739

Tg(8:0/i-20:0/i-17:0)

Structural Information

Molecular Formula
C48H92O6
SMILES
CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C48H92O6/c1-6-7-8-26-33-38-46(49)52-41-45(42-53-47(50)39-34-29-24-20-17-13-15-19-23-28-32-37-44(4)5)54-48(51)40-35-30-25-21-16-12-10-9-11-14-18-22-27-31-36-43(2)3/h43-45H,6-42H2,1-5H3/t45-/m0/s1
InChIKey
XGBXGBUHMKRFIX-GWHBCOKCSA-N
Compound name
[(2S)-1-(15-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 18-methylnonadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

764.6894 Da
Monoisotopic Mass

19.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.69668 303.3
[M+Na]+ 787.67862 302.5
[M+NH4]+ 782.72322 307.3
[M+K]+ 803.65256 305.1
[M-H]- 763.68212 289.1
[M+Na-2H]- 785.66407 299.4
[M]+ 764.68885 300.3
[M]- 764.68995 300.3
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.