CID 131757706

1-behenoyl-2-a-linolenoyl-3-nervonoyl-glycerol

Structural Information

Molecular Formula
C67H122O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C67H122O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-37-40-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-38-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25,27-28,38,64H,4-8,10-11,13-17,19-20,22-24,26,29-37,39-63H2,1-3H3/b12-9-,21-18-,28-25-,38-27-/t64-/m0/s1
InChIKey
XAKZMJNBXSSQEV-SHRINFLXSA-N
Compound name
[(2S)-3-docosanoyloxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1022.92413 Da
Monoisotopic Mass

27.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.9314 352.9
[M+Na]+ 1045.9133 352.1
[M+NH4]+ 1040.9580 354.7
[M+K]+ 1061.8873 357.8
[M-H]- 1021.9169 333.3
[M+Na-2H]- 1043.8988 344.2
[M]+ 1022.9236 348.9
[M]- 1022.9247 348.9
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.