CID 131779116

Tg(8:0/i-16:0/i-13:0)

Structural Information

Molecular Formula
C40H76O6
SMILES
CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C
InChI
InChI=1S/C40H76O6/c1-6-7-8-18-25-30-38(41)44-33-37(34-45-39(42)31-26-21-17-13-15-20-24-29-36(4)5)46-40(43)32-27-22-16-12-10-9-11-14-19-23-28-35(2)3/h35-37H,6-34H2,1-5H3/t37-/m0/s1
InChIKey
PUKTZLUTBHEUCX-QNGWXLTQSA-N
Compound name
[(2S)-1-(11-methyldodecanoyloxy)-3-octanoyloxypropan-2-yl] 14-methylpentadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

652.5642 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.57148 276.8
[M+Na]+ 675.55342 276.7
[M+NH4]+ 670.59802 281.1
[M+K]+ 691.52736 277.8
[M-H]- 651.55692 265.2
[M+Na-2H]- 673.53887 275.4
[M]+ 652.56365 274.3
[M]- 652.56475 274.3
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.