CID 131774941

Tg(i-21:0/22:0/15:0)

Structural Information

Molecular Formula
C61H118O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C61H118O6/c1-5-7-9-11-13-15-17-19-20-21-22-23-26-30-34-38-42-46-50-54-61(64)67-58(55-65-59(62)52-48-44-40-36-32-18-16-14-12-10-8-6-2)56-66-60(63)53-49-45-41-37-33-29-27-24-25-28-31-35-39-43-47-51-57(3)4/h57-58H,5-56H2,1-4H3/t58-/m1/s1
InChIKey
ARVJYALJVKIHTN-QPUWJJAWSA-N
Compound name
[(2R)-1-(19-methylicosanoyloxy)-3-pentadecanoyloxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

946.8928 Da
Monoisotopic Mass

27.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.90008 342.7
[M+Na]+ 969.88202 340.7
[M+NH4]+ 964.92662 345.5
[M+K]+ 985.85596 345.8
[M-H]- 945.88552 323.2
[M+Na-2H]- 967.86747 334.5
[M]+ 946.89225 338.4
[M]- 946.89335 338.4
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.