CID 53478356

Dg(20:5(5z,8z,11z,14z,17z)/22:5(4z,7z,10z,13z,16z)/0:0)

Structural Information

Molecular Formula
C45H68O5
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H68O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,43,46H,3-5,7,9-10,15-16,21,23,26,29,32,35,37-42H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t43-/m0/s1
InChIKey
STFDXSFZJYFVLD-WKAQRXBLSA-N
Compound name
[(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

688.50665 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.51393 267.5
[M+Na]+ 711.49587 271.7
[M+NH4]+ 706.54047 267.8
[M+K]+ 727.46981 272.1
[M-H]- 687.49937 257.5
[M+Na-2H]- 709.48132 267.6
[M]+ 688.50610 265.8
[M]- 688.50720 265.8
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.