CID 9543918

Dg(20:4/22:3/0:0)[iso2]

Structural Information

Molecular Formula
C45H74O5
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H74O5/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/h11-14,17-20,22,24-25,27,31,33,43,46H,3-10,15-16,21,23,26,28-30,32,34-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,33-31-/t43-/m0/s1
InChIKey
MEVPNNSVOZLXKK-XSWQKULVSA-N
Compound name
[(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.55365 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.56093 271.8
[M+Na]+ 717.54287 279.1
[M-H]- 693.54637 260.0
[M+NH4]+ 712.58747 275.9
[M+K]+ 733.51681 281.1
[M+H-H2O]+ 677.55091 271.4
[M+HCOO]- 739.55185 276.2
[M+CH3COO]- 753.56750 277.3
[M+Na-2H]- 715.52832 255.3
[M]+ 694.55310 269.9
[M]- 694.55420 269.9
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.