PubChemLite - 1-lignoceroyl-2-meadoyl-3-nervonoyl-glycerol (C71H130O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C71H130O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-42-45-48-51-54-57-60-63-69(72)75-66-68(77-71(74)65-62-59-56-53-50-47-44-39-30-27-24-21-18-15-12-9-6-3)67-76-70(73)64-61-58-55-52-49-46-43-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h25,27-28,30,44,47,53,56,68H,4-24,26,29,31-43,45-46,48-52,54-55,57-67H2,1-3H3/b28-25-,30-27-,47-44-,56-53-/t68-/m1/s1

InChIKey

HVYPYDQOAFEWIC-SRQIEBNISA-N

Compound name

[(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(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]+	1079.9940	364.3
[M+Na]+	1101.9759	363.2
[M+NH4]+	1097.0205	366.0
[M+K]+	1117.9499	369.6
[M-H]-	1077.9794	343.5
[M+Na-2H]-	1099.9614	354.5
[M]+	1078.9862	360.1
[M]-	1078.9872	360.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1079.9940

364.3

[M+Na]+

1101.9759

363.2

[M+NH4]+

1097.0205

366.0

[M+K]+

1117.9499

369.6

[M-H]-

1077.9794

343.5

[M+Na-2H]-

1099.9614

354.5

[M]+

1078.9862

360.1

[M]-

1078.9872

360.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe