CID 131771103

Tg(20:0/a-13:0/i-19:0)

Structural Information

Molecular Formula
C55H106O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC
InChI
InChI=1S/C55H106O6/c1-6-8-9-10-11-12-13-14-15-16-17-20-23-26-29-35-40-45-53(56)59-48-52(61-55(58)47-42-37-32-31-34-39-44-51(5)7-2)49-60-54(57)46-41-36-30-27-24-21-18-19-22-25-28-33-38-43-50(3)4/h50-52H,6-49H2,1-5H3/t51?,52-/m0/s1
InChIKey
TVUNQMFKNVJMKQ-KRIWGXSWSA-N
Compound name
[(2S)-2-(10-methyldodecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

862.79895 Da
Monoisotopic Mass

23.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.80623 325.5
[M+Na]+ 885.78817 324.0
[M+NH4]+ 880.83277 329.3
[M+K]+ 901.76211 328.0
[M-H]- 861.79167 309.1
[M+Na-2H]- 883.77362 319.4
[M]+ 862.79840 322.0
[M]- 862.79950 322.0
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.