CID 171121246

Tg(18:0(11s-acetoxy)/2:0/2:0)

Structural Information

Molecular Formula
C27H48O8
SMILES
CCCCCCC[C@@H](CCCCCCCCCC(=O)OC[C@H](COC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C27H48O8/c1-5-6-7-11-14-17-25(34-23(3)29)18-15-12-9-8-10-13-16-19-27(31)33-21-26(35-24(4)30)20-32-22(2)28/h25-26H,5-21H2,1-4H3/t25-,26-/m0/s1
InChIKey
BYBRYCIBUKIVHW-UIOOFZCWSA-N
Compound name
[(2S)-2,3-diacetyloxypropyl] (11S)-11-acetyloxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.33493 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.34221 230.0
[M+Na]+ 523.32415 238.2
[M-H]- 499.32765 227.7
[M+NH4]+ 518.36875 242.2
[M+K]+ 539.29809 236.5
[M+H-H2O]+ 483.33219 234.7
[M+HCOO]- 545.33313 231.7
[M+CH3COO]- 559.34878 243.4
[M+Na-2H]- 521.30960 220.0
[M]+ 500.33438 231.9
[M]- 500.33548 231.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.