PubChemLite - Schembl31222726 (C59H94O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h8-9,11-12,16-21,25-28,30-32,35,41,44,56H,4-7,10,13-15,22-24,29,33-34,36-40,42-43,45-55H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,35-32-,44-41-

InChIKey

XEDSLDIDAJFMNV-LJUQFGOVSA-N

Compound name

1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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.

Schembl31222726

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe