PubChemLite - Tg(14:0/20:4(5z,8z,11z,14z)/20:4(5z,8z,11z,14z)) (C57H94O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,30-33,38-39,41-42,54H,4-15,18,21-23,28-29,34-37,40,43-53H2,1-3H3/b19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,41-38-,42-39-/t54-/m0/s1

InChIKey

AXKAKJJNQURYJN-RRADJVRQSA-N

Compound name

[(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (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]+	875.71228	309.8
[M+Na]+	897.69422	317.3
[M-H]-	873.69772	297.8
[M+NH4]+	892.73882	319.0
[M+K]+	913.66816	323.6
[M+H-H2O]+	857.70226	310.2
[M+HCOO]-	919.70320	310.7
[M+CH3COO]-	933.71885	310.8
[M+Na-2H]-	895.67967	290.6
[M]+	874.70445	310.2
[M]-	874.70555	310.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

875.71228

309.8

[M+Na]+

897.69422

317.3

[M-H]-

873.69772

297.8

[M+NH4]+

892.73882

319.0

[M+K]+

913.66816

323.6

[M+H-H2O]+

857.70226

310.2

[M+HCOO]-

919.70320

310.7

[M+CH3COO]-

933.71885

310.8

[M+Na-2H]-

895.67967

290.6

[M]+

874.70445

310.2

[M]-

874.70555

310.2

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)/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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