PubChemLite - 1-docosapentaenoyl-2-pentadecanoyl-3-docosapentaenoyl-glycerol (C62H100O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C62H100O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-42-45-48-51-54-60(63)66-57-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-34,37-38,40-41,59H,4-6,9,12-15,18,21-24,29-30,35-36,39,42-58H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,40-37-,41-38-

InChIKey

DMWDZHLAAULRKL-VYHNAMIMSA-N

Compound name

[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

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]+	941.75928	320.9
[M+Na]+	963.74122	328.9
[M-H]-	939.74472	308.8
[M+NH4]+	958.78582	330.8
[M+K]+	979.71516	336.2
[M+H-H2O]+	923.74926	321.1
[M+HCOO]-	985.75020	321.8
[M+CH3COO]-	999.76585	321.3
[M+Na-2H]-	961.72667	301.0
[M]+	940.75145	321.6
[M]-	940.75255	321.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

941.75928

320.9

[M+Na]+

963.74122

328.9

[M-H]-

939.74472

308.8

[M+NH4]+

958.78582

330.8

[M+K]+

979.71516

336.2

[M+H-H2O]+

923.74926

321.1

[M+HCOO]-

985.75020

321.8

[M+CH3COO]-

999.76585

321.3

[M+Na-2H]-

961.72667

301.0

[M]+

940.75145

321.6

[M]-

940.75255

321.6

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

1-docosapentaenoyl-2-pentadecanoyl-3-docosapentaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe