CID 131771450

Tg(20:0/i-19:0/i-21:0)

Structural Information

Molecular Formula
C63H122O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C63H122O6/c1-6-7-8-9-10-11-12-13-14-15-18-23-28-33-38-43-48-53-61(64)67-56-60(69-63(66)55-50-45-40-35-30-25-20-22-27-32-37-42-47-52-59(4)5)57-68-62(65)54-49-44-39-34-29-24-19-16-17-21-26-31-36-41-46-51-58(2)3/h58-60H,6-57H2,1-5H3/t60-/m0/s1
InChIKey
FWUHMJIUYYQTAN-WDLSKMLESA-N
Compound name
[(2S)-3-icosanoyloxy-2-(17-methyloctadecanoyloxy)propyl] 19-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

974.92413 Da
Monoisotopic Mass

27.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.93141 349.5
[M+Na]+ 997.91335 347.3
[M+NH4]+ 992.95795 353.1
[M+K]+ 1013.8873 352.8
[M-H]- 973.91685 330.6
[M+Na-2H]- 995.89880 341.0
[M]+ 974.92358 345.5
[M]- 974.92468 345.5
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.