PubChemLite - Tg(20:1(11z)/20:1(11z)/22:2(13z,16z)) (C65H118O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C65H118O6/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/h16,19,25-30,62H,4-15,17-18,20-24,31-61H2,1-3H3/b19-16-,28-25-,29-26-,30-27-/t62-/m0/s1

InChIKey

HHGXSNJLBBDKEE-GKRQKSHISA-N

Compound name

[(2R)-2,3-bis[[(Z)-icos-11-enoyl]oxy]propyl] (13Z,16Z)-docosa-13,16-dienoate

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]+	995.90008	339.4
[M+Na]+	1017.8820	343.3
[M-H]-	993.88552	321.2
[M+NH4]+	1012.9266	347.4
[M+K]+	1033.8560	354.6
[M+H-H2O]+	977.89006	339.1
[M+HCOO]-	1039.8910	334.2
[M+CH3COO]-	1053.9067	334.1
[M+Na-2H]-	1015.8675	315.6
[M]+	994.89225	341.8
[M]-	994.89335	341.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

995.90008

339.4

[M+Na]+

1017.8820

343.3

[M-H]-

993.88552

321.2

[M+NH4]+

1012.9266

347.4

[M+K]+

1033.8560

354.6

[M+H-H2O]+

977.89006

339.1

[M+HCOO]-

1039.8910

334.2

[M+CH3COO]-

1053.9067

334.1

[M+Na-2H]-

1015.8675

315.6

[M]+

994.89225

341.8

[M]-

994.89335

341.8

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

Tg(20:1(11z)/20:1(11z)/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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