CID 131764603

Tracylglycerol(20:3n6/20:5/18:0)

Structural Information

Molecular Formula
C61H104O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C61H104O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-26,28-29,33-34,36-37,43,46,59H,4-7,9-10,12-15,18,21-24,27,30-32,35,38-42,44-45,47-58H2,1-3H3/b11-8-,19-16-,20-17-,28-25-,29-26-,36-33-,37-34-,46-43-/t59-/m1/s1
InChIKey
DCSSMCVYFFWCSG-IGUJOAGMSA-N
Compound name
[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

916.7884 Da
Monoisotopic Mass

21.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.79568 326.2
[M+Na]+ 939.77762 327.8
[M+NH4]+ 934.82222 326.9
[M+K]+ 955.75156 331.5
[M-H]- 915.78112 309.2
[M+Na-2H]- 937.76307 320.3
[M]+ 916.78785 322.9
[M]- 916.78895 322.9
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.