PubChemLite - Tg(14:0/20:5(5z,8z,11z,14z,17z)/20:5(5z,8z,11z,14z,17z)) (C57H90O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C57H90O6/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/h7-8,10-11,16-17,19-20,24-27,30-33,38-39,41-42,54H,4-6,9,12-15,18,21-23,28-29,34-37,40,43-53H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,41-38-,42-39-/t54-/m0/s1

InChIKey

KLJOMGXQBVTJME-ORRZLFISSA-N

Compound name

[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tetradecanoyloxypropyl] (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]+	871.68105	306.9
[M+Na]+	893.66299	315.6
[M-H]-	869.66649	296.6
[M+NH4]+	888.70759	316.8
[M+K]+	909.63693	320.9
[M+H-H2O]+	853.67103	307.4
[M+HCOO]-	915.67197	309.5
[M+CH3COO]-	929.68762	308.8
[M+Na-2H]-	891.64844	288.7
[M]+	870.67322	306.9
[M]-	870.67432	306.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

871.68105

306.9

[M+Na]+

893.66299

315.6

[M-H]-

869.66649

296.6

[M+NH4]+

888.70759

316.8

[M+K]+

909.63693

320.9

[M+H-H2O]+

853.67103

307.4

[M+HCOO]-

915.67197

309.5

[M+CH3COO]-

929.68762

308.8

[M+Na-2H]-

891.64844

288.7

[M]+

870.67322

306.9

[M]-

870.67432

306.9

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

Tg(14:0/20:5(5z,8z,11z,14z,17z)/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe