PubChemLite - Tg(18:3(9z,12z,15z)/24:1(15z)/18:3(9z,12z,15z)) (C63H108O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C63H108O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2)59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3/h8-9,11-12,17-18,20-21,25-28,34-35,60H,4-7,10,13-16,19,22-24,29-33,36-59H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,28-25-,34-26-,35-27-

InChIKey

CCSZDQVYNMYFMA-PRUZVFMQSA-N

Compound name

1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-yl (Z)-tetracos-15-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]+	961.82188	336.0
[M+Na]+	983.80382	337.0
[M+NH4]+	978.84842	338.0
[M+K]+	999.77776	341.5
[M-H]-	959.80732	320.0
[M+Na-2H]-	981.78927	329.8
[M]+	960.81405	333.2
[M]-	960.81515	333.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

961.82188

336.0

[M+Na]+

983.80382

337.0

[M+NH4]+

978.84842

338.0

[M+K]+

999.77776

341.5

[M-H]-

959.80732

320.0

[M+Na-2H]-

981.78927

329.8

[M]+

960.81405

333.2

[M]-

960.81515

333.2

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

Tg(18:3(9z,12z,15z)/24:1(15z)/18:3(9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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