CID 131757337

1-behenoyl-2-lignoceroyl-3-meadoyl-glycerol

Structural Information

Molecular Formula
C69H128O6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
InChI
InChI=1S/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-39-42-45-48-51-54-57-60-63-69(72)75-66(64-73-67(70)61-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h27,30,40,43,49,52,66H,4-26,28-29,31-39,41-42,44-48,50-51,53-65H2,1-3H3/b30-27-,43-40-,52-49-/t66-/m1/s1
InChIKey
CEGASBSVKKBOOE-XADVDKHISA-N
Compound name
[(2S)-1-docosanoyloxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1052.9711 Da
Monoisotopic Mass

29.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1053.9784 352.2
[M+Na]+ 1075.9603 354.9
[M-H]- 1051.9638 331.9
[M+NH4]+ 1071.0049 360.0
[M+K]+ 1091.9343 368.3
[M+H-H2O]+ 1035.9684 351.6
[M+HCOO]- 1097.9693 344.9
[M+CH3COO]- 1111.9850 344.1
[M+Na-2H]- 1073.9458 326.7
[M]+ 1052.9706 355.6
[M]- 1052.9716 355.6
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.