CID 9543966

Dg(22:4/22:5/0:0)[iso2]

Structural Information

Molecular Formula
C47H74O5
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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/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/h6,8,11-14,17-20,23-26,29-32,45,48H,3-5,7,9-10,15-16,21-22,27-28,33-44H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t45-/m0/s1
InChIKey
XQQKDKHTRQINKI-PXLKIAQJSA-N
Compound name
[(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

718.55365 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.56093 276.5
[M+Na]+ 741.54287 280.1
[M+NH4]+ 736.58747 276.8
[M+K]+ 757.51681 281.0
[M-H]- 717.54637 265.1
[M+Na-2H]- 739.52832 275.6
[M]+ 718.55310 274.4
[M]- 718.55420 274.4
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.