PubChemLite - 1-meadoyl-2-nervonoyl-3-meadoyl-glycerol (C67H116O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C67H116O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-37-40-43-46-49-52-55-58-61-67(70)73-64(62-71-65(68)59-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)63-72-66(69)60-57-54-51-48-45-42-39-36-30-27-24-21-18-15-12-9-6-3/h25-30,38-39,41-42,47-48,50-51,64H,4-24,31-37,40,43-46,49,52-63H2,1-3H3/b28-25-,29-26-,30-27-,41-38-,42-39-,50-47-,51-48-

InChIKey

IWXADANUINMJPG-FZWYEBDTSA-N

Compound name

1,3-bis[[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy]propan-2-yl (Z)-tetracos-15-enoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1017.8845	339.2
[M+Na]+	1039.8664	344.5
[M-H]-	1015.8699	322.8
[M+NH4]+	1034.9110	348.1
[M+K]+	1055.8404	355.3
[M+H-H2O]+	999.87446	338.8
[M+HCOO]-	1061.8754	335.8
[M+CH3COO]-	1075.8911	336.1
[M+Na-2H]-	1037.8519	316.3
[M]+	1016.8767	341.3
[M]-	1016.8777	341.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1017.8845

339.2

[M+Na]+

1039.8664

344.5

[M-H]-

1015.8699

322.8

[M+NH4]+

1034.9110

348.1

[M+K]+

1055.8404

355.3

[M+H-H2O]+

999.87446

338.8

[M+HCOO]-

1061.8754

335.8

[M+CH3COO]-

1075.8911

336.1

[M+Na-2H]-

1037.8519

316.3

[M]+

1016.8767

341.3

[M]-

1016.8777

341.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-meadoyl-2-nervonoyl-3-meadoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe