PubChemLite - Tg(14:1(9z)/16:0/18:3(6z,9z,12z)) (C51H90O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h15-16,18-19,24-25,29,32,48H,4-14,17,20-23,26-28,30-31,33-47H2,1-3H3/b18-15-,19-16-,25-24-,32-29-/t48-/m0/s1

InChIKey

WCTQHGKNXPVJMQ-BJOSFJKTSA-N

Compound name

[(2S)-2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

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]+	799.68105	298.7
[M+Na]+	821.66299	304.8
[M-H]-	797.66649	285.7
[M+NH4]+	816.70759	306.8
[M+K]+	837.63693	310.5
[M+H-H2O]+	781.67103	299.5
[M+HCOO]-	843.67197	298.4
[M+CH3COO]-	857.68762	299.8
[M+Na-2H]-	819.64844	279.8
[M]+	798.67322	299.4
[M]-	798.67432	299.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

799.68105

298.7

[M+Na]+

821.66299

304.8

[M-H]-

797.66649

285.7

[M+NH4]+

816.70759

306.8

[M+K]+

837.63693

310.5

[M+H-H2O]+

781.67103

299.5

[M+HCOO]-

843.67197

298.4

[M+CH3COO]-

857.68762

299.8

[M+Na-2H]-

819.64844

279.8

[M]+

798.67322

299.4

[M]-

798.67432

299.4

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)/16:0/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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