PubChemLite - 1-eicosapentaenoyl-2-stearoyl-3-eicosapentaenoyl-glycerol (C61H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(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/C61H98O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,33-36,41-42,44-45,58H,4-6,9,12-15,18,21-24,27,30-32,37-40,43,46-57H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,35-33-,36-34-,44-41-,45-42-

InChIKey

ICENUIOZHAEMSH-QEGUCRDMSA-N

Compound name

[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecanoyloxypropyl] (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]+	927.74358	318.2
[M+Na]+	949.72552	326.3
[M-H]-	925.72902	306.4
[M+NH4]+	944.77012	328.0
[M+K]+	965.69946	333.2
[M+H-H2O]+	909.73356	318.4
[M+HCOO]-	971.73450	319.4
[M+CH3COO]-	985.75015	318.8
[M+Na-2H]-	947.71097	298.6
[M]+	926.73575	318.7
[M]-	926.73685	318.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

927.74358

318.2

[M+Na]+

949.72552

326.3

[M-H]-

925.72902

306.4

[M+NH4]+

944.77012

328.0

[M+K]+

965.69946

333.2

[M+H-H2O]+

909.73356

318.4

[M+HCOO]-

971.73450

319.4

[M+CH3COO]-

985.75015

318.8

[M+Na-2H]-

947.71097

298.6

[M]+

926.73575

318.7

[M]-

926.73685

318.7

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

1-eicosapentaenoyl-2-stearoyl-3-eicosapentaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe