CID 131777969

Tg(8:0/12:0/16:0)

Structural Information

Molecular Formula
C39H74O6
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C39H74O6/c1-4-7-10-13-15-17-18-19-20-22-23-26-29-32-38(41)44-35-36(34-43-37(40)31-28-25-12-9-6-3)45-39(42)33-30-27-24-21-16-14-11-8-5-2/h36H,4-35H2,1-3H3/t36-/m0/s1
InChIKey
OEPTXGHLNOIFGJ-BHVANESWSA-N
Compound name
[(2S)-2-dodecanoyloxy-3-octanoyloxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

638.5485 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.55578 268.1
[M+Na]+ 661.53772 273.7
[M-H]- 637.54122 256.2
[M+NH4]+ 656.58232 275.0
[M+K]+ 677.51166 276.4
[M+H-H2O]+ 621.54576 269.9
[M+HCOO]- 683.54670 268.9
[M+CH3COO]- 697.56235 272.7
[M+Na-2H]- 659.52317 251.9
[M]+ 638.54795 269.1
[M]- 638.54905 269.1
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.