PubChemLite - Tg(14:1(9z)/20:1(11z)/22:2(13z,16z)) (C59H106O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C59H106O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-30-27-25-23-20-17-14-11-8-5-2/h15-16,18-19,24-27,56H,4-14,17,20-23,28-55H2,1-3H3/b18-15-,19-16-,26-24-,27-25-/t56-/m0/s1

InChIKey

ZYWLXRUXJLPKJH-SUTRYUEYSA-N

Compound name

[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]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]+	911.80623	322.5
[M+Na]+	933.78817	327.3
[M-H]-	909.79167	306.5
[M+NH4]+	928.83277	330.5
[M+K]+	949.76211	336.3
[M+H-H2O]+	893.79621	322.7
[M+HCOO]-	955.79715	319.4
[M+CH3COO]-	969.81280	319.8
[M+Na-2H]-	931.77362	300.8
[M]+	910.79840	324.1
[M]-	910.79950	324.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

911.80623

322.5

[M+Na]+

933.78817

327.3

[M-H]-

909.79167

306.5

[M+NH4]+

928.83277

330.5

[M+K]+

949.76211

336.3

[M+H-H2O]+

893.79621

322.7

[M+HCOO]-

955.79715

319.4

[M+CH3COO]-

969.81280

319.8

[M+Na-2H]-

931.77362

300.8

[M]+

910.79840

324.1

[M]-

910.79950

324.1

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)/20:1(11z)/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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