CID 131778084

Tg(8:0/13:0/12:0)

Structural Information

Molecular Formula
C36H68O6
SMILES
CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCC
InChI
InChI=1S/C36H68O6/c1-4-7-10-13-15-17-19-21-24-27-30-36(39)42-33(31-40-34(37)28-25-22-12-9-6-3)32-41-35(38)29-26-23-20-18-16-14-11-8-5-2/h33H,4-32H2,1-3H3/t33-/m0/s1
InChIKey
YVJHEFUDEWKVBD-XIFFEERXSA-N
Compound name
[(2S)-1-dodecanoyloxy-3-octanoyloxypropan-2-yl] tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

596.5016 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.508876 257.8
[M+Na]+ 619.490818 264.0
[M-H]- 595.494324 247.1
[M+NH4]+ 614.535423 264.8
[M+K]+ 635.464758 265.4
[M+H-H2O]+ 579.498860 260.0
[M+HCOO]- 641.499801 259.8
[M+CH3COO]- 655.515451 264.6
[M+Na-2H]- 617.476266 242.9
[M]+ 596.50105142 258.9
[M]- 596.50214858 258.9
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.