CID 131762723

Tg(24:1(15z)/14:1(9z)/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C59H104O6
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-33-35-38-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-36-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-37-34-32-25-23-20-17-14-11-8-5-2/h15,17-18,20,24-26,32,37,39,56H,4-14,16,19,21-23,27-31,33-36,38,40-55H2,1-3H3/b18-15-,20-17-,26-24-,32-25-,39-37-/t56-/m1/s1
InChIKey
XVWODLHVAHKWDL-OEPAISGXSA-N
Compound name
[(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

908.78326 Da
Monoisotopic Mass

22.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.79054 327.1
[M+Na]+ 931.77248 327.6
[M+NH4]+ 926.81708 329.1
[M+K]+ 947.74642 331.6
[M-H]- 907.77598 310.8
[M+Na-2H]- 929.75793 321.2
[M]+ 908.78271 323.9
[M]- 908.78381 323.9
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.