CID 131779444

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

Structural Information

Molecular Formula
C36H68O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C36H68O6/c1-5-7-9-11-12-13-14-15-20-24-28-35(38)41-31-33(30-40-34(37)27-23-18-10-8-6-2)42-36(39)29-25-21-17-16-19-22-26-32(3)4/h32-33H,5-31H2,1-4H3/t33-/m0/s1
InChIKey
PMYNQWZQVREZKA-XIFFEERXSA-N
Compound name
[(2S)-2-(10-methylundecanoyloxy)-3-octanoyloxypropyl] tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

596.5016 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.508876 257.3
[M+Na]+ 619.490818 263.9
[M-H]- 595.494324 248.1
[M+NH4]+ 614.535423 265.9
[M+K]+ 635.464758 266.0
[M+H-H2O]+ 579.498860 260.0
[M+HCOO]- 641.499801 256.9
[M+CH3COO]- 655.515451 265.2
[M+Na-2H]- 617.476266 243.0
[M]+ 596.50105142 258.5
[M]- 596.50214858 258.5
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.