CID 131762669

1-nervonoyl-2-stearoyl-3-eicosapentaenoyl-glycerol

Structural Information

Molecular Formula
C65H114O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C65H114O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-35-38-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-37-34-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-26,28-29,37,39,45,48,62H,4-7,9-10,12-16,18-19,21-24,27,30-36,38,40-44,46-47,49-61H2,1-3H3/b11-8-,20-17-,28-25-,29-26-,39-37-,48-45-/t62-/m1/s1
InChIKey
MZFTVJUYNQPJCV-ILWNAJCUSA-N
Compound name
[(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecanoyloxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

990.8615 Da
Monoisotopic Mass

24.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 991.86878 343.8
[M+Na]+ 1013.8507 344.1
[M+NH4]+ 1008.8953 345.7
[M+K]+ 1029.8247 349.1
[M-H]- 989.85422 326.4
[M+Na-2H]- 1011.8362 336.5
[M]+ 990.86095 340.5
[M]- 990.86205 340.5
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.