PubChemLite - Tg(15:0/15:0/18:3(6z,9z,12z)) (C51H92O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-24-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-23-20-17-14-11-8-5-2/h16,19,25-26,30,32,48H,4-15,17-18,20-24,27-29,31,33-47H2,1-3H3/b19-16-,26-25-,32-30-/t48-/m0/s1

InChIKey

METHLKWLLGWOAR-BERYFDQLSA-N

Compound name

[(2S)-2,3-di(pentadecanoyloxy)propyl] (6Z,9Z,12Z)-octadeca-6,9,12-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]+	801.69668	305.4
[M+Na]+	823.67862	305.7
[M+NH4]+	818.72322	307.6
[M+K]+	839.65256	308.5
[M-H]-	799.68212	290.1
[M+Na-2H]-	821.66407	301.2
[M]+	800.68885	302.3
[M]-	800.68995	302.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.69668

305.4

[M+Na]+

823.67862

305.7

[M+NH4]+

818.72322

307.6

[M+K]+

839.65256

308.5

[M-H]-

799.68212

290.1

[M+Na-2H]-

821.66407

301.2

[M]+

800.68885

302.3

[M]-

800.68995

302.3

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

Tg(15:0/15:0/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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