CID 131779303

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

Structural Information

Molecular Formula
C35H66O6
SMILES
CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C35H66O6/c1-6-7-8-13-20-25-33(36)39-28-32(41-35(38)27-22-17-12-10-15-19-24-31(4)5)29-40-34(37)26-21-16-11-9-14-18-23-30(2)3/h30-32H,6-29H2,1-5H3/t32-/m0/s1
InChIKey
NNIGVNHGFFMAOW-YTTGMZPUSA-N
Compound name
[(2S)-2-(10-methylundecanoyloxy)-3-octanoyloxypropyl] 10-methylundecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

582.48596 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.49324 253.2
[M+Na]+ 605.47518 260.5
[M-H]- 581.47868 245.9
[M+NH4]+ 600.51978 263.4
[M+K]+ 621.44912 262.7
[M+H-H2O]+ 565.48322 256.6
[M+HCOO]- 627.48416 250.9
[M+CH3COO]- 641.49981 263.2
[M+Na-2H]- 603.46063 240.1
[M]+ 582.48541 254.6
[M]- 582.48651 254.6
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.