CID 131762670

1-nervonoyl-2-stearoyl-3-docosapentaenoyl-glycerol

Structural Information

Molecular Formula
C67H118O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C67H118O6/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/h8,11,17,20,25-26,28-29,34,36,41,44,64H,4-7,9-10,12-16,18-19,21-24,27,30-33,35,37-40,42-43,45-63H2,1-3H3/b11-8-,20-17-,28-25-,29-26-,36-34-,44-41-/t64-/m1/s1
InChIKey
XERIPFONOJAVSW-LAAAOXGESA-N
Compound name
[(2S)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-octadecanoyloxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1018.8928 Da
Monoisotopic Mass

26.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1019.9001 349.8
[M+Na]+ 1041.8820 349.9
[M+NH4]+ 1036.9266 351.6
[M+K]+ 1057.8560 355.3
[M-H]- 1017.8855 331.7
[M+Na-2H]- 1039.8675 341.9
[M]+ 1018.8923 346.4
[M]- 1018.8933 346.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.