CID 131774036

Tg(21:0/i-21:0/16:0)

Structural Information

Molecular Formula
C61H118O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C61H118O6/c1-5-7-9-11-13-15-17-19-20-21-22-25-29-33-37-41-45-49-53-60(63)66-56-58(55-65-59(62)52-48-44-40-36-32-27-18-16-14-12-10-8-6-2)67-61(64)54-50-46-42-38-34-30-26-23-24-28-31-35-39-43-47-51-57(3)4/h57-58H,5-56H2,1-4H3/t58-/m1/s1
InChIKey
NXGFBKFCPCORJF-QPUWJJAWSA-N
Compound name
[(2R)-3-hexadecanoyloxy-2-(19-methylicosanoyloxy)propyl] henicosanoate
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 336.0
[M+Na]+ 969.88202 338.7
[M-H]- 945.88552 317.6
[M+NH4]+ 964.92662 344.5
[M+K]+ 985.85596 350.8
[M+H-H2O]+ 929.89006 336.4
[M+HCOO]- 991.89100 326.4
[M+CH3COO]- 1005.9067 328.8
[M+Na-2H]- 967.86747 312.3
[M]+ 946.89225 339.0
[M]- 946.89335 339.0
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.