CID 131773949

Tg(21:0/22:0/i-17:0)

Structural Information

Molecular Formula
C63H122O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C63H122O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-40-44-48-52-56-63(66)69-60(58-68-62(65)55-51-47-43-39-36-32-33-37-41-45-49-53-59(3)4)57-67-61(64)54-50-46-42-38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h59-60H,5-58H2,1-4H3/t60-/m0/s1
InChIKey
FYNDQKUURMXLRX-WDLSKMLESA-N
Compound name
[(2S)-1-henicosanoyloxy-3-(15-methylhexadecanoyloxy)propan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

974.92413 Da
Monoisotopic Mass

28.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.93141 348.5
[M+Na]+ 997.91335 346.3
[M+NH4]+ 992.95795 351.3
[M+K]+ 1013.8873 351.8
[M-H]- 973.91685 328.4
[M+Na-2H]- 995.89880 339.8
[M]+ 974.92358 344.1
[M]- 974.92468 344.1
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.