CID 9543898

Dg(18:3/22:5/0:0)[iso2]

Structural Information

Molecular Formula
C43H68O5
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=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/C43H68O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26,28,41,44H,3-4,9-10,15-16,20,24-25,27,29-40H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-/t41-/m0/s1
InChIKey
WAENXTSOONTGEU-MMULMDALSA-N
Compound name
[(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-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

664.50665 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.51393 265.0
[M+Na]+ 687.49587 268.4
[M+NH4]+ 682.54047 265.3
[M+K]+ 703.46981 268.7
[M-H]- 663.49937 254.0
[M+Na-2H]- 685.48132 264.9
[M]+ 664.50610 262.8
[M]- 664.50720 262.8
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.