PubChemLite - Tg(14:1(9z)/20:5(5z,8z,11z,14z,17z)/22:2(13z,16z)) (C59H98O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C59H98O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-30-27-25-23-20-17-14-11-8-5-2/h8,11,15-20,24-27,33,35,41,44,56H,4-7,9-10,12-14,21-23,28-32,34,36-40,42-43,45-55H2,1-3H3/b11-8-,18-15-,19-16-,20-17-,26-24-,27-25-,35-33-,44-41-/t56-/m0/s1

InChIKey

BOKCLVLFVYMOPG-KHRNFRDISA-N

Compound name

[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate

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]+	903.74358	315.5
[M+Na]+	925.72552	322.7
[M-H]-	901.72902	302.8
[M+NH4]+	920.77012	324.8
[M+K]+	941.69946	329.8
[M+H-H2O]+	885.73356	315.8
[M+HCOO]-	947.73450	315.7
[M+CH3COO]-	961.75015	315.9
[M+Na-2H]-	923.71097	295.7
[M]+	902.73575	316.2
[M]-	902.73685	316.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

903.74358

315.5

[M+Na]+

925.72552

322.7

[M-H]-

901.72902

302.8

[M+NH4]+

920.77012

324.8

[M+K]+

941.69946

329.8

[M+H-H2O]+

885.73356

315.8

[M+HCOO]-

947.73450

315.7

[M+CH3COO]-

961.75015

315.9

[M+Na-2H]-

923.71097

295.7

[M]+

902.73575

316.2

[M]-

902.73685

316.2

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

Tg(14:1(9z)/20:5(5z,8z,11z,14z,17z)/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe