Tg(18:3/22:0/22:1)[iso6] (C65H118O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C65H118O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25,27-28,36,62H,4-8,10-11,13-17,19-20,22-24,26,29-35,37-61H2,1-3H3/b12-9-,21-18-,28-25-,36-27-/t62-/m1/s1

InChIKey

MUCQIYIMGGLYQE-LKWUKGODSA-N

Compound name

[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] 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]+	995.900076	339.4
[M+Na]+	1017.882018	343.3
[M-H]-	993.885524	321.2
[M+NH4]+	1012.926623	347.4
[M+K]+	1033.855958	354.6
[M+H-H2O]+	977.890060	339.1
[M+HCOO]-	1039.891001	334.2
[M+CH3COO]-	1053.906651	334.1
[M+Na-2H]-	1015.867466	315.6
[M]+	994.89225142	341.8
[M]-	994.89334858	341.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

995.900076

339.4

[M+Na]+

1017.882018

343.3

[M-H]-

993.885524

321.2

[M+NH4]+

1012.926623

347.4

[M+K]+

1033.855958

354.6

[M+H-H2O]+

977.890060

339.1

[M+HCOO]-

1039.891001

334.2

[M+CH3COO]-

1053.906651

334.1

[M+Na-2H]-

1015.867466

315.6

[M]+

994.89225142

341.8

[M]-

994.89334858

341.8

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

Tg(18:3/22:0/22:1)[iso6]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe