PubChemLite - Tg(18:3(6z,9z,12z)/20:0/22:2(13z,16z)) (C63H112O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25,27-28,34,40,43,60H,4-15,17,20,22-24,26,29-33,35-39,41-42,44-59H2,1-3H3/b19-16-,21-18-,28-25-,34-27-,43-40-

InChIKey

PTMJQDBEENYEHE-LLHZFHSZSA-N

Compound name

[2-icosanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate

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]+	965.85318	339.4
[M+Na]+	987.83512	339.5
[M+NH4]+	982.87972	341.3
[M+K]+	1003.8091	344.3
[M-H]-	963.83862	321.8
[M+Na-2H]-	985.82057	332.3
[M]+	964.84535	336.0
[M]-	964.84645	336.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

965.85318

339.4

[M+Na]+

987.83512

339.5

[M+NH4]+

982.87972

341.3

[M+K]+

1003.8091

344.3

[M-H]-

963.83862

321.8

[M+Na-2H]-

985.82057

332.3

[M]+

964.84535

336.0

[M]-

964.84645

336.0

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

Tg(18:3(6z,9z,12z)/20:0/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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