CID 56936403

Dg(18:4(6z,9z,12z,15z)/22:3(10z,13z,16z)/0:0)[iso2]

Structural Information

Molecular Formula
C43H70O5
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H70O5/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/h6,8,11-14,17-19,21-23,27,29,41,44H,3-5,7,9-10,15-16,20,24-26,28,30-40H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,29-27-/t41-/m0/s1
InChIKey
NPJRPTRACDFCLD-GBHXGEPVSA-N
Compound name
[(2S)-1-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-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

666.52234 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.52962 265.4
[M+Na]+ 689.51156 273.0
[M-H]- 665.51506 254.4
[M+NH4]+ 684.55616 269.5
[M+K]+ 705.48550 274.2
[M+H-H2O]+ 649.51960 265.2
[M+HCOO]- 711.52054 270.6
[M+CH3COO]- 725.53619 271.8
[M+Na-2H]- 687.49701 249.7
[M]+ 666.52179 263.5
[M]- 666.52289 263.5
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.