PubChemLite - Tg(20:0/20:5/22:0)[iso6] (C65H116O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C65H116O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,38,41,47,50,62H,4-8,10-11,13-17,19-20,22-26,28-29,31-37,39-40,42-46,48-49,51-61H2,1-3H3/b12-9-,21-18-,30-27-,41-38-,50-47-

InChIKey

LALXTYDUNDVSKC-LATBBRELSA-N

Compound name

[3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] docosanoate

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]+	993.88448	345.4
[M+Na]+	1015.8664	345.3
[M+NH4]+	1010.9110	347.3
[M+K]+	1031.8404	350.5
[M-H]-	991.86992	327.2
[M+Na-2H]-	1013.8519	337.8
[M]+	992.87665	341.9
[M]-	992.87775	341.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

993.88448

345.4

[M+Na]+

1015.8664

345.3

[M+NH4]+

1010.9110

347.3

[M+K]+

1031.8404

350.5

[M-H]-

991.86992

327.2

[M+Na-2H]-

1013.8519

337.8

[M]+

992.87665

341.9

[M]-

992.87775

341.9

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

Tg(20:0/20:5/22:0)[iso6]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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