CID 131758187

1-lignoceroyl-2-nervonoyl-3-vaccenoyl-glycerol

Structural Information

Molecular Formula
C69H130O6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C69H130O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h21,24,26,29,66H,4-20,22-23,25,27-28,30-65H2,1-3H3/b24-21-,29-26-/t66-/m1/s1
InChIKey
XCCCWKGXHLUFHQ-NKVYJNNJSA-N
Compound name
[(2S)-3-[(Z)-octadec-11-enoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1054.9867 Da
Monoisotopic Mass

29.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1055.9940 354.4
[M+Na]+ 1077.9759 356.5
[M-H]- 1053.9794 333.2
[M+NH4]+ 1073.0205 361.9
[M+K]+ 1093.9499 370.4
[M+H-H2O]+ 1037.9840 353.7
[M+HCOO]- 1099.9849 346.2
[M+CH3COO]- 1114.0006 344.9
[M+Na-2H]- 1075.9614 328.4
[M]+ 1054.9862 358.0
[M]- 1054.9872 358.0
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.