CID 131760006

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

Structural Information

Molecular Formula
C63H114O6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C63H114O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2)59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3/h17,20-21,24,26,34,40,43,60H,4-16,18-19,22-23,25,27-33,35-39,41-42,44-59H2,1-3H3/b20-17-,24-21-,34-26-,43-40-/t60-/m1/s1
InChIKey
RVALMDYIOYYMPN-UDBROKPMSA-N
Compound name
[(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

966.8615 Da
Monoisotopic Mass

25.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.86878 341.1
[M+Na]+ 989.85072 340.7
[M+NH4]+ 984.89532 343.0
[M+K]+ 1005.8247 345.6
[M-H]- 965.85422 322.7
[M+Na-2H]- 987.83617 333.6
[M]+ 966.86095 337.4
[M]- 966.86205 337.4
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.