PubChemLite - Tg(18:3/20:1/20:2)[iso6] (C61H106O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C61H106O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25-29,32,58H,4-8,10-11,13-15,17,20,22-24,30-31,33-57H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,29-26-,32-27-/t58-/m1/s1

InChIKey

ZFHXMAYTPKIVAT-QFTMBHFPSA-N

Compound name

[(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (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]+	935.80623	324.5
[M+Na]+	957.78817	330.2
[M-H]-	933.79167	309.4
[M+NH4]+	952.83277	333.1
[M+K]+	973.76211	339.0
[M+H-H2O]+	917.79621	324.6
[M+HCOO]-	979.79715	322.4
[M+CH3COO]-	993.81280	322.8
[M+Na-2H]-	955.77362	303.0
[M]+	934.79840	325.9
[M]-	934.79950	325.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

935.80623

324.5

[M+Na]+

957.78817

330.2

[M-H]-

933.79167

309.4

[M+NH4]+

952.83277

333.1

[M+K]+

973.76211

339.0

[M+H-H2O]+

917.79621

324.6

[M+HCOO]-

979.79715

322.4

[M+CH3COO]-

993.81280

322.8

[M+Na-2H]-

955.77362

303.0

[M]+

934.79840

325.9

[M]-

934.79950

325.9

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

Tg(18:3/20:1/20:2)[iso6]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe