PubChemLite - 1-lignoceroyl-2-lignoceroyl-3-docosapentaenoyl-glycerol (C73H132O6)

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)CCCCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C73H132O6/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/h9,12,18,21,27,30,38,41,47,50,70H,4-8,10-11,13-17,19-20,22-26,28-29,31-37,39-40,42-46,48-49,51-69H2,1-3H3/b12-9-,21-18-,30-27-,41-38-,50-47-/t70-/m1/s1

InChIKey

RHSNSIAVECVHPE-KJNVLBMHSA-N

Compound name

[(2S)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-tetracosanoyloxypropyl] 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]+	1106.0097	368.5
[M+Na]+	1127.9916	367.7
[M+NH4]+	1123.0362	370.2
[M+K]+	1143.9656	374.3
[M-H]-	1103.9951	347.9
[M+Na-2H]-	1125.9771	358.6
[M]+	1105.0019	364.5
[M]-	1105.0029	364.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1106.0097

368.5

[M+Na]+

1127.9916

367.7

[M+NH4]+

1123.0362

370.2

[M+K]+

1143.9656

374.3

[M-H]-

1103.9951

347.9

[M+Na-2H]-

1125.9771

358.6

[M]+

1105.0019

364.5

[M]-

1105.0029

364.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe