CID 131759993

1-vaccenoyl-2-behenoyl-3-stearidonoyl-glycerol

Structural Information

Molecular Formula
C61H108O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C61H108O6/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/h8,11,17,20-21,24,26,32,38,41,58H,4-7,9-10,12-16,18-19,22-23,25,27-31,33-37,39-40,42-57H2,1-3H3/b11-8-,20-17-,24-21-,32-26-,41-38-/t58-/m1/s1
InChIKey
WBLYMAORUJROLE-XWEHDHMQSA-N
Compound name
[(2S)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

936.8146 Da
Monoisotopic Mass

23.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.82188 333.3
[M+Na]+ 959.80382 333.6
[M+NH4]+ 954.84842 335.2
[M+K]+ 975.77776 338.0
[M-H]- 935.80732 316.4
[M+Na-2H]- 957.78927 326.8
[M]+ 936.81405 330.0
[M]- 936.81515 330.0
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.