PubChemLite - 1-lignoceroyl-2-adrenoyl-3-docosapentaenoyl-glycerol (C71H120O6)

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)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C71H120O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-40-43-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-44-41-37-33-30-27-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,26-27,29-30,36-37,39,41,45,47-48,50,68H,4-7,9-10,12-16,19,22-25,28,31-35,38,40,42-44,46,49,51-67H2,1-3H3/b11-8-,20-17-,21-18-,29-26-,30-27-,39-36-,41-37-,48-45-,50-47-/t68-/m1/s1

InChIKey

UHOIJYHWJNUHDK-ZCNSNGNKSA-N

Compound name

[(2S)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]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]+	1069.9157	346.2
[M+Na]+	1091.8976	352.2
[M-H]-	1067.9011	330.1
[M+NH4]+	1086.9422	355.8
[M+K]+	1107.8716	363.6
[M+H-H2O]+	1051.9057	345.7
[M+HCOO]-	1113.9066	343.2
[M+CH3COO]-	1127.9223	343.6
[M+Na-2H]-	1089.8831	323.1
[M]+	1068.9079	348.7
[M]-	1068.9089	348.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1069.9157

346.2

[M+Na]+

1091.8976

352.2

[M-H]-

1067.9011

330.1

[M+NH4]+

1086.9422

355.8

[M+K]+

1107.8716

363.6

[M+H-H2O]+

1051.9057

345.7

[M+HCOO]-

1113.9066

343.2

[M+CH3COO]-

1127.9223

343.6

[M+Na-2H]-

1089.8831

323.1

[M]+

1068.9079

348.7

[M]-

1068.9089

348.7

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

1-lignoceroyl-2-adrenoyl-3-docosapentaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe