PubChemLite - Tg(14:1(9z)/16:1(9z)/14:1(9z)) (C47H84O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C47H84O6/c1-4-7-10-13-16-19-22-23-26-29-32-35-38-41-47(50)53-44(42-51-45(48)39-36-33-30-27-24-20-17-14-11-8-5-2)43-52-46(49)40-37-34-31-28-25-21-18-15-12-9-6-3/h14-15,17-19,22,44H,4-13,16,20-21,23-43H2,1-3H3/b17-14-,18-15-,22-19-

InChIKey

UUHFVYROTXJXCR-SASKFMPESA-N

Compound name

1,3-bis[[(Z)-tetradec-9-enoyl]oxy]propan-2-yl (Z)-hexadec-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]+	745.63408	292.3
[M+Na]+	767.61602	293.0
[M+NH4]+	762.66062	294.7
[M+K]+	783.58996	295.0
[M-H]-	743.61952	278.4
[M+Na-2H]-	765.60147	289.4
[M]+	744.62625	289.4
[M]-	744.62735	289.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

745.63408

292.3

[M+Na]+

767.61602

293.0

[M+NH4]+

762.66062

294.7

[M+K]+

783.58996

295.0

[M-H]-

743.61952

278.4

[M+Na-2H]-

765.60147

289.4

[M]+

744.62625

289.4

[M]-

744.62735

289.4

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

Tg(14:1(9z)/16:1(9z)/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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