CID 53478247

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

Structural Information

Molecular Formula
C41H68O5
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\CCCCC
InChI
InChI=1S/C41H68O5/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/h12,14,17-19,21-23,26-29,39,42H,3-11,13,15-16,20,24-25,30-38H2,1-2H3/b14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t39-/m0/s1
InChIKey
XJVAEKAZSPNGNT-CTDJQAONSA-N
Compound name
[(2S)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

640.50665 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.51393 262.6
[M+Na]+ 663.49587 265.3
[M+NH4]+ 658.54047 263.0
[M+K]+ 679.46981 265.4
[M-H]- 639.49937 250.7
[M+Na-2H]- 661.48132 262.3
[M]+ 640.50610 260.0
[M]- 640.50720 260.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.