CID 131772275

Tg(21:0/13:0/18:0)

Structural Information

Molecular Formula
C55H106O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChI
InChI=1S/C55H106O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-34-37-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-35-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-36-33-31-29-25-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3/t52-/m1/s1
InChIKey
QMFPJKMEDZORTC-OIVUAWODSA-N
Compound name
[(2R)-3-octadecanoyloxy-2-tridecanoyloxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

862.79895 Da
Monoisotopic Mass

24.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.80623 323.7
[M+Na]+ 885.78817 322.3
[M+NH4]+ 880.83277 325.9
[M+K]+ 901.76211 326.2
[M-H]- 861.79167 304.9
[M+Na-2H]- 883.77362 317.1
[M]+ 862.79840 319.4
[M]- 862.79950 319.4
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.