PubChemLite - 1-lignoceroyl-2-nervonoyl-3-docosapentaenoyl-glycerol (C73H130O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C73H130O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,26-27,29-30,38,41,47,50,70H,4-8,10-11,13-17,19-20,22-25,28,31-37,39-40,42-46,48-49,51-69H2,1-3H3/b12-9-,21-18-,29-26-,30-27-,41-38-,50-47-/t70-/m1/s1

InChIKey

OACXTCODOGKTTQ-ADGGZQLSSA-N

Compound name

[(2S)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] tetracosanoate

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]+	1103.9940	356.5
[M+Na]+	1125.9759	360.4
[M-H]-	1101.9794	337.2
[M+NH4]+	1121.0205	365.2
[M+K]+	1141.9499	374.0
[M+H-H2O]+	1085.9840	355.8
[M+HCOO]-	1147.9849	350.4
[M+CH3COO]-	1162.0006	350.6
[M+Na-2H]-	1123.9614	331.4
[M]+	1102.9862	360.0
[M]-	1102.9872	360.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1103.9940

356.5

[M+Na]+

1125.9759

360.4

[M-H]-

1101.9794

337.2

[M+NH4]+

1121.0205

365.2

[M+K]+

1141.9499

374.0

[M+H-H2O]+

1085.9840

355.8

[M+HCOO]-

1147.9849

350.4

[M+CH3COO]-

1162.0006

350.6

[M+Na-2H]-

1123.9614

331.4

[M]+

1102.9862

360.0

[M]-

1102.9872

360.0

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

1-lignoceroyl-2-nervonoyl-3-docosapentaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe