CID 9543934

Dg(20:3/22:5/0:0)[iso2]

Structural Information

Molecular Formula
C45H72O5
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H72O5/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/h5,7,11-14,17-20,22,24-25,27-28,30,43,46H,3-4,6,8-10,15-16,21,23,26,29,31-42H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-/t43-/m0/s1
InChIKey
HPCOHNVJSNKQSE-PXRSSQERSA-N
Compound name
[(2S)-1-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

692.53796 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.54524 271.8
[M+Na]+ 715.52718 275.1
[M+NH4]+ 710.57178 272.1
[M+K]+ 731.50112 275.8
[M-H]- 691.53068 260.3
[M+Na-2H]- 713.51263 271.1
[M]+ 692.53741 269.6
[M]- 692.53851 269.6
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.