CID 131773379

Tg(20:0/i-24:0/22:0)

Structural Information

Molecular Formula
C69H134O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C69H134O6/c1-5-7-9-11-13-15-17-19-21-23-24-29-33-37-41-45-49-53-57-61-68(71)74-64-66(63-73-67(70)60-56-52-48-44-40-36-32-27-22-20-18-16-14-12-10-8-6-2)75-69(72)62-58-54-50-46-42-38-34-30-26-25-28-31-35-39-43-47-51-55-59-65(3)4/h65-66H,5-64H2,1-4H3/t66-/m1/s1
InChIKey
HXLBBLSZVAUZSU-MUGUSWDASA-N
Compound name
[(2R)-1-docosanoyloxy-3-icosanoyloxypropan-2-yl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1059.0181 Da
Monoisotopic Mass

31.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1060.0254 358.1
[M+Na]+ 1082.0073 359.6
[M-H]- 1058.0108 336.9
[M+NH4]+ 1077.0519 366.8
[M+K]+ 1097.9813 374.9
[M+H-H2O]+ 1042.0154 357.9
[M+HCOO]- 1104.0163 345.9
[M+CH3COO]- 1118.0320 346.9
[M+Na-2H]- 1079.9928 331.8
[M]+ 1059.0176 362.5
[M]- 1059.0186 362.5
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.