CID 131806877

Tg(13:0/a-21:0/18:0)[rac]

Structural Information

Molecular Formula
C55H106O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C55H106O6/c1-5-8-10-12-14-16-18-19-20-24-27-31-35-39-43-47-54(57)60-50-52(49-59-53(56)46-42-38-34-30-17-15-13-11-9-6-2)61-55(58)48-44-40-36-32-28-25-22-21-23-26-29-33-37-41-45-51(4)7-3/h51-52H,5-50H2,1-4H3/t51?,52-/m0/s1
InChIKey
OXCHOOSWOSCSSZ-KRIWGXSWSA-N
Compound name
[(2S)-1-octadecanoyloxy-3-tridecanoyloxypropan-2-yl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

862.79895 Da
Monoisotopic Mass

23.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.80623 324.6
[M+Na]+ 885.78817 323.2
[M+NH4]+ 880.83277 327.6
[M+K]+ 901.76211 327.1
[M-H]- 861.79167 307.0
[M+Na-2H]- 883.77362 318.2
[M]+ 862.79840 320.7
[M]- 862.79950 320.7
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.