CID 56940198

1-(6z,9z,12z-octadecatrienoyl)-2-9z-nonadecenoyl-3-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C62H100O6
SMILES
CCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C62H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-34-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-29,31-34,37,39-40,42,46,49,59H,4-6,8-9,11-15,17,20,22-24,26,30,35-36,38,41,43-45,47-48,50-58H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,32-31-,33-27-,34-29-,40-37-,42-39-,49-46-/t59-/m1/s1
InChIKey
VEVZCLNPLAVBCK-KGCOOAMUSA-N
Compound name
[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

940.752 Da
Monoisotopic Mass

20.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.75928 320.9
[M+Na]+ 963.74122 328.9
[M-H]- 939.74472 308.8
[M+NH4]+ 958.78582 330.8
[M+K]+ 979.71516 336.2
[M+H-H2O]+ 923.74926 321.1
[M+HCOO]- 985.75020 321.8
[M+CH3COO]- 999.76585 321.3
[M+Na-2H]- 961.72667 301.0
[M]+ 940.75145 321.6
[M]- 940.75255 321.6
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.