PubChemLite - 1-nervonoyl-2-eicosenoyl-3-docosapentaenoyl-glycerol (C69H120O6)

Structural Information

Molecular Formula

SMILES

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

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/h8,11,17,20,25-30,35,38,43,46,66H,4-7,9-10,12-16,18-19,21-24,31-34,36-37,39-42,44-45,47-65H2,1-3H3/b11-8-,20-17-,28-25-,29-26-,30-27-,38-35-,46-43-/t66-/m1/s1

InChIKey

GKJBALOWUSUCJU-PVSZIZOCSA-N

Compound name

[(2S)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(Z)-icos-11-enoyl]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	344.4
[M+Na]+	1067.8976	349.5
[M-H]-	1043.9011	327.3
[M+NH4]+	1062.9422	353.4
[M+K]+	1083.8716	361.1
[M+H-H2O]+	1027.9057	344.0
[M+HCOO]-	1089.9066	340.4
[M+CH3COO]-	1103.9223	340.8
[M+Na-2H]-	1065.8831	320.9
[M]+	1044.9079	346.9
[M]-	1044.9089	346.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1045.9157

344.4

[M+Na]+

1067.8976

349.5

[M-H]-

1043.9011

327.3

[M+NH4]+

1062.9422

353.4

[M+K]+

1083.8716

361.1

[M+H-H2O]+

1027.9057

344.0

[M+HCOO]-

1089.9066

340.4

[M+CH3COO]-

1103.9223

340.8

[M+Na-2H]-

1065.8831

320.9

[M]+

1044.9079

346.9

[M]-

1044.9089

346.9

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

1-nervonoyl-2-eicosenoyl-3-docosapentaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe