PubChemLite - 1-eicosapentaenoyl-2-stearyl-3-eicosapentaenoyl-glycerol (C61H100O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C61H100O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-57-59(64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)58-66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,33-34,36-37,42-43,45-46,59H,4-6,9,12-15,18,21-24,27,30-32,35,38-41,44,47-58H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,36-33-,37-34-,45-42-,46-43-

InChIKey

KUHBARLHCCQTDZ-RQWQCXEESA-N

Compound name

[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecoxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-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]+	913.76438	317.1
[M+Na]+	935.74632	324.5
[M-H]-	911.74982	302.3
[M+NH4]+	930.79092	324.2
[M+K]+	951.72026	331.6
[M+H-H2O]+	895.75436	316.5
[M+HCOO]-	957.75530	319.9
[M+CH3COO]-	971.77095	318.1
[M+Na-2H]-	933.73177	296.8
[M]+	912.75655	317.0
[M]-	912.75765	317.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

913.76438

317.1

[M+Na]+

935.74632

324.5

[M-H]-

911.74982

302.3

[M+NH4]+

930.79092

324.2

[M+K]+

951.72026

331.6

[M+H-H2O]+

895.75436

316.5

[M+HCOO]-

957.75530

319.9

[M+CH3COO]-

971.77095

318.1

[M+Na-2H]-

933.73177

296.8

[M]+

912.75655

317.0

[M]-

912.75765

317.0

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

1-eicosapentaenoyl-2-stearyl-3-eicosapentaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe