PubChemLite - Tg(20:0/20:3/22:0)[iso6] (C65H120O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C65H120O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,38,41,62H,4-17,19-20,22-26,28-29,31-37,39-40,42-61H2,1-3H3/b21-18-,30-27-,41-38-/t62-/m0/s1

InChIKey

QSEFCNRWIMUGOX-RYRRDYSESA-N

Compound name

[(2S)-3-icosanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate

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]+	997.91578	341.4
[M+Na]+	1019.8977	344.7
[M-H]-	995.90122	322.5
[M+NH4]+	1014.9423	349.2
[M+K]+	1035.8717	356.6
[M+H-H2O]+	979.90576	341.1
[M+HCOO]-	1041.9067	335.4
[M+CH3COO]-	1055.9224	335.0
[M+Na-2H]-	1017.8832	317.2
[M]+	996.90795	344.1
[M]-	996.90905	344.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

997.91578

341.4

[M+Na]+

1019.8977

344.7

[M-H]-

995.90122

322.5

[M+NH4]+

1014.9423

349.2

[M+K]+

1035.8717

356.6

[M+H-H2O]+

979.90576

341.1

[M+HCOO]-

1041.9067

335.4

[M+CH3COO]-

1055.9224

335.0

[M+Na-2H]-

1017.8832

317.2

[M]+

996.90795

344.1

[M]-

996.90905

344.1

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

Tg(20:0/20:3/22:0)[iso6]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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