CID 9543965

Dg(22:3/22:6/0:0)[iso2]

Structural Information

Molecular Formula
C47H74O5
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=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/C47H74O5/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/h6,8,11-14,17-20,23-26,30,32,36,38,45,48H,3-5,7,9-10,15-16,21-22,27-29,31,33-35,37,39-44H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,32-30-,38-36-/t45-/m0/s1
InChIKey
HKVXLSHAJIRNCV-BNRRVWHMSA-N
Compound name
[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.55365 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.56093 274.8
[M+Na]+ 741.54287 282.9
[M-H]- 717.54637 263.9
[M+NH4]+ 736.58747 279.4
[M+K]+ 757.51681 284.7
[M+H-H2O]+ 701.55091 274.2
[M+HCOO]- 763.55185 280.1
[M+CH3COO]- 777.56750 280.4
[M+Na-2H]- 739.52832 258.4
[M]+ 718.55310 272.5
[M]- 718.55420 272.5
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.