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

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C47H84O6/c1-4-7-10-13-16-19-22-23-26-28-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-29-25-21-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-24-20-17-14-11-8-5-2/h14-15,17-19,22,44H,4-13,16,20-21,23-43H2,1-3H3/b17-14-,18-15-,22-19-/t44-/m0/s1

InChIKey

SVKNSUKRPRJLMQ-QSDZTSERSA-N

Compound name

[(2S)-2,3-bis[[(Z)-tetradec-9-enoyl]oxy]propyl] (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	288.1
[M+Na]+	767.61602	294.3
[M-H]-	743.61952	275.7
[M+NH4]+	762.66062	295.9
[M+K]+	783.58996	298.8
[M+H-H2O]+	727.62406	289.3
[M+HCOO]-	789.62500	288.5
[M+CH3COO]-	803.64065	290.5
[M+Na-2H]-	765.60147	270.2
[M]+	744.62625	288.8
[M]-	744.62735	288.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

745.63408

288.1

[M+Na]+

767.61602

294.3

[M-H]-

743.61952

275.7

[M+NH4]+

762.66062

295.9

[M+K]+

783.58996

298.8

[M+H-H2O]+

727.62406

289.3

[M+HCOO]-

789.62500

288.5

[M+CH3COO]-

803.64065

290.5

[M+Na-2H]-

765.60147

270.2

[M]+

744.62625

288.8

[M]-

744.62735

288.8

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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