PubChemLite - Tg(16:1(9z)/18:1(9z)/16:1(9z)) (C53H96O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h20-21,23-26,50H,4-19,22,27-49H2,1-3H3/b23-20-,24-21-,26-25-

InChIKey

WSJUMCLBIMYQBU-ULXWNTFBSA-N

Compound name

1,3-bis[[(Z)-hexadec-9-enoyl]oxy]propan-2-yl (Z)-octadec-9-enoate

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]+	829.72798	311.9
[M+Na]+	851.70992	312.0
[M+NH4]+	846.75452	314.0
[M+K]+	867.68386	315.1
[M-H]-	827.71342	295.9
[M+Na-2H]-	849.69537	307.0
[M]+	828.72015	308.5
[M]-	828.72125	308.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

829.72798

311.9

[M+Na]+

851.70992

312.0

[M+NH4]+

846.75452

314.0

[M+K]+

867.68386

315.1

[M-H]-

827.71342

295.9

[M+Na-2H]-

849.69537

307.0

[M]+

828.72015

308.5

[M]-

828.72125

308.5

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)/18:1(9z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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