PubChemLite - Tracylglycerol(20:5/16:0/20:5) (C59H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=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/C59H94O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-57(60)63-54-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-32,34-35,39-40,42-43,56H,4-6,9,12-15,18,21-24,29-30,33,36-38,41,44-55H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,34-31-,35-32-,42-39-,43-40-

InChIKey

YNKWOGZERQUGJX-GCNUZUCNSA-N

Compound name

[2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (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]+	899.71228	312.6
[M+Na]+	921.69422	321.0
[M-H]-	897.69772	301.5
[M+NH4]+	916.73882	322.5
[M+K]+	937.66816	327.1
[M+H-H2O]+	881.70226	313.0
[M+HCOO]-	943.70320	314.5
[M+CH3COO]-	957.71885	313.8
[M+Na-2H]-	919.67967	293.7
[M]+	898.70445	312.8
[M]-	898.70555	312.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

899.71228

312.6

[M+Na]+

921.69422

321.0

[M-H]-

897.69772

301.5

[M+NH4]+

916.73882

322.5

[M+K]+

937.66816

327.1

[M+H-H2O]+

881.70226

313.0

[M+HCOO]-

943.70320

314.5

[M+CH3COO]-

957.71885

313.8

[M+Na-2H]-

919.67967

293.7

[M]+

898.70445

312.8

[M]-

898.70555

312.8

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

Tracylglycerol(20:5/16:0/20:5)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe