CID 131779288

Tg(8:0/15:0/13:0)

Structural Information

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

2D Structure

compound 2d structure
2
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]+ 639.555776 268.1
[M+Na]+ 661.537718 273.7
[M-H]- 637.541224 256.2
[M+NH4]+ 656.582323 275.0
[M+K]+ 677.511658 276.4
[M+H-H2O]+ 621.545760 269.9
[M+HCOO]- 683.546701 268.9
[M+CH3COO]- 697.562351 272.7
[M+Na-2H]- 659.523166 251.9
[M]+ 638.54795142 269.1
[M]- 638.54904858 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.