CID 56936845

1,2-di-(6z,9z,12z-octadecatrienoyl)-3-heneicosanoyl-sn-glycerol

Structural Information

Molecular Formula
C60H104O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C60H104O6/c1-4-7-10-13-16-19-22-25-28-29-30-33-35-38-41-44-47-50-53-59(62)65-56-57(66-60(63)54-51-48-45-42-39-36-32-27-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,31-32,37,39-40,42,57H,4-16,19,22-25,28-30,33-36,38,41,43-56H2,1-3H3/b20-17-,21-18-,31-26-,32-27-,40-37-,42-39-/t57-/m1/s1
InChIKey
GUWSCPJYFYDBEV-ZPGWEXKSSA-N
Compound name
[(2S)-2,3-bis[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy]propyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

920.78326 Da
Monoisotopic Mass

22.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.79054 321.7
[M+Na]+ 943.77248 327.5
[M-H]- 919.77598 307.0
[M+NH4]+ 938.81708 330.3
[M+K]+ 959.74642 336.0
[M+H-H2O]+ 903.78052 321.8
[M+HCOO]- 965.78146 319.9
[M+CH3COO]- 979.79711 320.3
[M+Na-2H]- 941.75793 300.6
[M]+ 920.78271 322.9
[M]- 920.78381 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.