CID 131802038

Dg(20:4n6/0:0/22:6n3)

Structural Information

Molecular Formula
C45H68O5
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O
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)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,43,46H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-42H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t43-/m1/s1
InChIKey
NPNWEDWOQSTOTN-YNWSTURMSA-N
Compound name
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
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 267.0
[M+Na]+ 711.49587 276.0
[M-H]- 687.49937 257.7
[M+NH4]+ 706.54047 272.1
[M+K]+ 727.46981 276.6
[M+H-H2O]+ 671.50391 266.7
[M+HCOO]- 733.50485 273.9
[M+CH3COO]- 747.52050 273.8
[M+Na-2H]- 709.48132 251.9
[M]+ 688.50610 264.5
[M]- 688.50720 264.5
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.