CID 131760296

1-vaccenoyl-2-docosadienoyl-3-g-linolenoyl-glycerol

Structural Information

Molecular Formula
C61H106O6
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C61H106O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h16-17,19-21,24-26,28,32,38,41,58H,4-15,18,22-23,27,29-31,33-37,39-40,42-57H2,1-3H3/b19-16-,20-17-,24-21-,28-25-,32-26-,41-38-/t58-/m1/s1
InChIKey
MKSWKIHGOAPVMA-XFLXHZOCSA-N
Compound name
[(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

934.79895 Da
Monoisotopic Mass

22.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.80623 331.5
[M+Na]+ 957.78817 332.3
[M+NH4]+ 952.83277 333.5
[M+K]+ 973.76211 336.5
[M-H]- 933.79167 315.4
[M+Na-2H]- 955.77362 325.5
[M]+ 934.79840 328.6
[M]- 934.79950 328.6
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.