CID 53480492

Tg(18:0/14:0/18:1(11z))[iso6]

Structural Information

Molecular Formula
C53H100O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h19,22,50H,4-18,20-21,23-49H2,1-3H3/b22-19-/t50-/m0/s1
InChIKey
MITUBFKADCJAMS-ZMSSUMMHSA-N
Compound name
[(2R)-3-[(Z)-octadec-11-enoyl]oxy-2-tetradecanoyloxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

832.752 Da
Monoisotopic Mass

22.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.759276 310.9
[M+Na]+ 855.741218 314.9
[M-H]- 831.744724 294.7
[M+NH4]+ 850.785823 318.0
[M+K]+ 871.715158 322.8
[M+H-H2O]+ 815.749260 311.4
[M+HCOO]- 877.750201 307.4
[M+CH3COO]- 891.765851 308.0
[M+Na-2H]- 853.726666 289.8
[M]+ 832.75145142 312.4
[M]- 832.75254858 312.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.