CID 9543959

Dg(22:0/22:6/0:0)[iso2]

Structural Information

Molecular Formula
C47H80O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,36,38,45,48H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-35,37,39-44H2,1-2H3/b8-6-,14-12-,20-18-,26-24-,32-30-,38-36-/t45-/m0/s1
InChIKey
PBRXTDVHOOTQOF-OSLKVGKFSA-N
Compound name
[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

724.6006 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.60788 282.9
[M+Na]+ 747.58982 285.0
[M+NH4]+ 742.63442 283.1
[M+K]+ 763.56376 286.3
[M-H]- 723.59332 269.1
[M+Na-2H]- 745.57527 280.6
[M]+ 724.60005 279.9
[M]- 724.60115 279.9
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.