CID 131804766

Tg(13:0/8:0/a-15:0)[rac]

Structural Information

Molecular Formula
C39H74O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCC
InChI
InChI=1S/C39H74O6/c1-5-8-10-12-13-14-15-19-23-26-30-37(40)43-33-36(45-39(42)32-28-21-11-9-6-2)34-44-38(41)31-27-24-20-17-16-18-22-25-29-35(4)7-3/h35-36H,5-34H2,1-4H3/t35?,36-/m0/s1
InChIKey
PDSHCNHTQLPPJS-UHBYFKDRSA-N
Compound name
[(2S)-2-octanoyloxy-3-tridecanoyloxypropyl] 12-methyltetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.5485 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.55578 272.9
[M+Na]+ 661.53772 272.9
[M+NH4]+ 656.58232 276.3
[M+K]+ 677.51166 273.8
[M-H]- 637.54122 260.4
[M+Na-2H]- 659.52317 271.5
[M]+ 638.54795 270.1
[M]- 638.54905 270.1
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.