CID 131779340

Tg(8:0/17:0/i-12:0)

Structural Information

Molecular Formula
C40H76O6
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C40H76O6/c1-5-7-9-11-12-13-14-15-16-17-18-19-25-29-33-40(43)46-37(34-44-38(41)31-27-22-10-8-6-2)35-45-39(42)32-28-24-21-20-23-26-30-36(3)4/h36-37H,5-35H2,1-4H3/t37-/m0/s1
InChIKey
KPKDSVPTERZKLC-QNGWXLTQSA-N
Compound name
[(2S)-1-(10-methylundecanoyloxy)-3-octanoyloxypropan-2-yl] heptadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

652.5642 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.57148 276.2
[M+Na]+ 675.55342 276.1
[M+NH4]+ 670.59802 279.7
[M+K]+ 691.52736 277.2
[M-H]- 651.55692 263.4
[M+Na-2H]- 673.53887 274.6
[M]+ 652.56365 273.4
[M]- 652.56475 273.4
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.