CID 131760101

1-vaccenoyl-2-eicosenoyl-3-oleoyl-glycerol

Structural Information

Molecular Formula
C59H108O6
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h20,23,25,27-28,31,56H,4-19,21-22,24,26,29-30,32-55H2,1-3H3/b23-20-,28-25-,31-27-/t56-/m0/s1
InChIKey
BMHOVOJAMUORMV-HJLQGWHBSA-N
Compound name
[(2S)-1-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

912.8146 Da
Monoisotopic Mass

23.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.82188 324.5
[M+Na]+ 935.80382 328.7
[M-H]- 911.80732 307.7
[M+NH4]+ 930.84842 332.2
[M+K]+ 951.77776 338.2
[M+H-H2O]+ 895.81186 324.6
[M+HCOO]- 957.81280 320.5
[M+CH3COO]- 971.82845 320.8
[M+Na-2H]- 933.78927 302.3
[M]+ 912.81405 326.3
[M]- 912.81515 326.3
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.