CID 131754427

Tg(15:0/20:1(11z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C60H104O6
SMILES
CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C60H104O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-28,30,32,35,38,57H,4-6,8-9,11-15,17-18,20-24,29,31,33-34,36-37,39-56H2,1-3H3/b10-7-,19-16-,27-25-,28-26-,32-30-,38-35-/t57-/m0/s1
InChIKey
UKNHWBCQHDHCCH-DHSWLATDSA-N
Compound name
[(2S)-2-[(Z)-icos-11-enoyl]oxy-3-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

920.78326 Da
Monoisotopic Mass

22.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.79054 328.4
[M+Na]+ 943.77248 329.3
[M+NH4]+ 938.81708 330.4
[M+K]+ 959.74642 333.3
[M-H]- 919.77598 312.6
[M+Na-2H]- 941.75793 322.7
[M]+ 920.78271 325.5
[M]- 920.78381 325.5
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.