CID 131765783

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

Structural Information

Molecular Formula
C67H112O6
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C67H112O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-37-40-43-46-49-52-55-58-61-67(70)73-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,25-29,34,36,38,42,45,64H,4-7,10,13-16,19,22-24,30-33,35,37,39-41,43-44,46-63H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,28-25-,29-26-,36-34-,38-27-,45-42-/t64-/m0/s1
InChIKey
MYMMKVHYBYSHAM-UJJPNRSPSA-N
Compound name
[(2S)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1012.8459 Da
Monoisotopic Mass

23.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.8532 345.0
[M+Na]+ 1035.8351 346.4
[M+NH4]+ 1030.8797 346.9
[M+K]+ 1051.8091 351.3
[M-H]- 1011.8386 329.2
[M+Na-2H]- 1033.8206 338.3
[M]+ 1012.8454 342.4
[M]- 1012.8464 342.4
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.