PubChemLite - Tg(14:0/20:4(5z,8z,11z,14z)/22:6(4z,7z,10z,13z,16z,19z)) (C59H94O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C59H94O6/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/h7,10,16-17,19-20,24-27,29,31,33-35,37,41,43-44,46,56H,4-6,8-9,11-15,18,21-23,28,30,32,36,38-40,42,45,47-55H2,1-3H3/b10-7-,19-16-,20-17-,26-24-,27-25-,31-29-,35-33-,37-34-,44-41-,46-43-/t56-/m0/s1

InChIKey

JUJWGAZXRNEYPW-RJWGBOJGSA-N

Compound name

[(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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.

Tg(14:0/20:4(5z,8z,11z,14z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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