PubChemLite - Tg(16:1(9z)/20:3(5z,8z,11z)/16:1(9z)) (C55H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-34-37-40-43-46-49-55(58)61-52(50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2)51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3/h20-21,23-26,28,31,37,40,52H,4-19,22,27,29-30,32-36,38-39,41-51H2,1-3H3/b23-20-,24-21-,26-25-,31-28-,40-37-

InChIKey

AUMXQCVFWSNALF-PMEIDYDXSA-N

Compound name

1,3-bis[[(Z)-hexadec-9-enoyl]oxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-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]+	853.72798	314.4
[M+Na]+	875.70992	315.3
[M+NH4]+	870.75452	316.5
[M+K]+	891.68386	318.5
[M-H]-	851.71342	299.4
[M+Na-2H]-	873.69537	309.8
[M]+	852.72015	311.6
[M]-	852.72125	311.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

853.72798

314.4

[M+Na]+

875.70992

315.3

[M+NH4]+

870.75452

316.5

[M+K]+

891.68386

318.5

[M-H]-

851.71342

299.4

[M+Na-2H]-

873.69537

309.8

[M]+

852.72015

311.6

[M]-

852.72125

311.6

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

Tg(16:1(9z)/20:3(5z,8z,11z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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