CID 131765717

Tg(18:3(9z,12z,15z)/20:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C61H102O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C61H102O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,32-33,36,42,45,58H,4-6,8,11,13-15,17,20,22-24,26,29-31,34-35,37-41,43-44,46-57H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,32-27-,36-33-,45-42-/t58-/m0/s1
InChIKey
VWIVABILTYMDNT-SMEJTKKOSA-N
Compound name
[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

930.76764 Da
Monoisotopic Mass

21.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.77492 328.0
[M+Na]+ 953.75686 329.6
[M+NH4]+ 948.80146 330.0
[M+K]+ 969.73080 333.6
[M-H]- 929.76036 313.4
[M+Na-2H]- 951.74231 322.8
[M]+ 930.76709 325.6
[M]- 930.76819 325.6
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.