CID 131776267

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

Structural Information

Molecular Formula
C64H124O6
SMILES
CC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C64H124O6/c1-58(2)50-44-38-32-26-20-15-11-7-9-13-17-23-29-35-41-47-53-62(65)68-56-61(57-69-63(66)54-48-42-36-30-25-19-22-28-34-40-46-52-60(5)6)70-64(67)55-49-43-37-31-24-18-14-10-8-12-16-21-27-33-39-45-51-59(3)4/h58-61H,7-57H2,1-6H3/t61-/m0/s1
InChIKey
LJHARNWDUYWKTO-WMNDHARXSA-N
Compound name
[(2S)-2-(20-methylhenicosanoyloxy)-3-(15-methylhexadecanoyloxy)propyl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

988.9398 Da
Monoisotopic Mass

28.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.94708 342.4
[M+Na]+ 1011.9290 345.7
[M-H]- 987.93252 326.1
[M+NH4]+ 1006.9736 354.2
[M+K]+ 1027.9030 360.1
[M+H-H2O]+ 971.93706 343.8
[M+HCOO]- 1033.9380 327.1
[M+CH3COO]- 1047.9537 336.5
[M+Na-2H]- 1009.9145 319.2
[M]+ 988.93925 346.7
[M]- 988.94035 346.7
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.