PubChemLite - Tg(20:1(11z)/18:2(9z,12z)/18:3(9z,12z,15z)) (C59H102O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,25-28,30-31,56H,4-7,9-10,12-16,19,22-24,29,32-55H2,1-3H3/b11-8-,20-17-,21-18-,28-25-,30-26-,31-27-/t56-/m1/s1

InChIKey

NETLHCZPXGPCDO-BMWKCPJHSA-N

Compound name

[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-icos-11-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]+	907.77492	325.3
[M+Na]+	929.75686	326.2
[M+NH4]+	924.80146	327.3
[M+K]+	945.73080	330.1
[M-H]-	905.76036	309.8
[M+Na-2H]-	927.74231	319.9
[M]+	906.76709	322.4
[M]-	906.76819	322.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

907.77492

325.3

[M+Na]+

929.75686

326.2

[M+NH4]+

924.80146

327.3

[M+K]+

945.73080

330.1

[M-H]-

905.76036

309.8

[M+Na-2H]-

927.74231

319.9

[M]+

906.76709

322.4

[M]-

906.76819

322.4

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

Tg(20:1(11z)/18:2(9z,12z)/18:3(9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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