PubChemLite - 1-nervonoyl-2-eicsoatetraenoyl-3-docosadienoyl-glycerol (C69H120O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C69H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-39-41-44-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-45-42-37-30-27-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-40-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,25-30,42,45,66H,4-8,10-11,13-16,19,22-24,31-41,43-44,46-65H2,1-3H3/b12-9-,20-17-,21-18-,28-25-,29-26-,30-27-,45-42-/t66-/m1/s1

InChIKey

ZZEFPORPKMIPCN-AMCGCNGMSA-N

Compound name

[(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (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]+	1045.9157	354.1
[M+Na]+	1067.8976	354.6
[M+NH4]+	1062.9422	355.9
[M+K]+	1083.8716	360.1
[M-H]-	1043.9011	336.3
[M+Na-2H]-	1065.8831	346.1
[M]+	1044.9079	350.9
[M]-	1044.9089	350.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1045.9157

354.1

[M+Na]+

1067.8976

354.6

[M+NH4]+

1062.9422

355.9

[M+K]+

1083.8716

360.1

[M-H]-

1043.9011

336.3

[M+Na-2H]-

1065.8831

346.1

[M]+

1044.9079

350.9

[M]-

1044.9089

350.9

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

1-nervonoyl-2-eicsoatetraenoyl-3-docosadienoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe