PubChemLite - Tg(18:3(9z,12z,15z)/14:0/18:3(9z,12z,15z)) (C53H90O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C53H90O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,50H,4-6,9,12-15,18,21-23,28-49H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25-

InChIKey

ODGFVMFYWXNDET-WGRVICHUSA-N

Compound name

[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-tetradecanoyloxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

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]+	823.68105	306.0
[M+Na]+	845.66299	307.5
[M+NH4]+	840.70759	308.1
[M+K]+	861.63693	310.3
[M-H]-	821.66649	292.4
[M+Na-2H]-	843.64844	302.4
[M]+	822.67322	303.5
[M]-	822.67432	303.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

823.68105

306.0

[M+Na]+

845.66299

307.5

[M+NH4]+

840.70759

308.1

[M+K]+

861.63693

310.3

[M-H]-

821.66649

292.4

[M+Na-2H]-

843.64844

302.4

[M]+

822.67322

303.5

[M]-

822.67432

303.5

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

Tg(18:3(9z,12z,15z)/14:0/18:3(9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe