CID 131774465

Tg(a-21:0/18:0/22:0)[rac]

Structural Information

Molecular Formula
C64H124O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C64H124O6/c1-5-8-10-12-14-16-18-20-22-23-24-25-27-31-35-39-43-47-51-55-62(65)68-58-61(70-64(67)57-53-49-45-41-37-33-26-21-19-17-15-13-11-9-6-2)59-69-63(66)56-52-48-44-40-36-32-29-28-30-34-38-42-46-50-54-60(4)7-3/h60-61H,5-59H2,1-4H3/t60?,61-/m1/s1
InChIKey
CKOGNMYUAFGDBN-MBLVYYNZSA-N
Compound name
[(2R)-3-(18-methylicosanoyloxy)-2-octadecanoyloxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

988.9398 Da
Monoisotopic Mass

28.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.94708 351.4
[M+Na]+ 1011.9290 349.1
[M+NH4]+ 1006.9736 354.1
[M+K]+ 1027.9030 354.8
[M-H]- 987.93252 331.0
[M+Na-2H]- 1009.9145 342.4
[M]+ 988.93925 346.9
[M]- 988.94035 346.9
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.