PubChemLite - Tg(14:1(9z)/18:3(9z,12z,15z)/22:6(4z,7z,10z,13z,16z,19z)) (C57H90O6)

Structural Information

Molecular Formula

SMILES

CCCC/C=C\CCCCCCCC(=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)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C57H90O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-26,28-30,32,35,41,44,54H,4-6,9,12-14,21-23,27,31,33-34,36-40,42-43,45-53H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,29-28-,30-25-,35-32-,44-41-/t54-/m0/s1

InChIKey

VMIMELKGIOUPBW-HRKWHJFUSA-N

Compound name

[(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (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]+	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(14:1(9z)/18:3(9z,12z,15z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe