CID 131757474

1-behenoyl-2-meadoyl-3-nervonoyl-glycerol

Structural Information

Molecular Formula
C69H126O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
InChI
InChI=1S/C69H126O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-39-41-44-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-45-42-37-30-27-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-40-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,27-28,30,42,45,51,54,66H,4-24,26,29,31-41,43-44,46-50,52-53,55-65H2,1-3H3/b28-25-,30-27-,45-42-,54-51-/t66-/m0/s1
InChIKey
TUJKPXHZWMZWAW-VVWIUNOKSA-N
Compound name
[(2S)-3-docosanoyloxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1050.9554 Da
Monoisotopic Mass

28.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1051.9627 358.6
[M+Na]+ 1073.9446 357.7
[M+NH4]+ 1068.9892 360.4
[M+K]+ 1089.9186 363.8
[M-H]- 1049.9481 338.5
[M+Na-2H]- 1071.9301 349.4
[M]+ 1050.9549 354.5
[M]- 1050.9559 354.5
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.