CID 53478249

Dg(20:3(5z,8z,11z)/18:4(6z,9z,12z,15z)/0:0)

Structural Information

Molecular Formula
C41H66O5
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C41H66O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21-23,26-29,39,42H,3-5,7,9-11,13,15-16,20,24-25,30-38H2,1-2H3/b8-6-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t39-/m0/s1
InChIKey
ZOXDSQGFSSJSMP-WCNKCIMBSA-N
Compound name
[(2S)-3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

638.491 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.49828 260.3
[M+Na]+ 661.48022 263.5
[M+NH4]+ 656.52482 260.7
[M+K]+ 677.45416 263.5
[M-H]- 637.48372 249.2
[M+Na-2H]- 659.46567 260.4
[M]+ 638.49045 258.0
[M]- 638.49155 258.0
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.