PubChemLite - Tg(20:1(11z)/20:4(5z,8z,11z,14z)/22:2(13z,16z)) (C65H112O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C65H112O6/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/h16,18-19,21,25-30,38,41,47,50,62H,4-15,17,20,22-24,31-37,39-40,42-46,48-49,51-61H2,1-3H3/b19-16-,21-18-,28-25-,29-26-,30-27-,41-38-,50-47-/t62-/m0/s1

InChIKey

NIVPKVIGMDWOHA-ARWVMHNOSA-N

Compound name

[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-icos-11-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]+	989.85318	333.8
[M+Na]+	1011.8351	339.5
[M-H]-	987.83862	318.1
[M+NH4]+	1006.8797	342.7
[M+K]+	1027.8091	349.4
[M+H-H2O]+	971.84316	333.6
[M+HCOO]-	1033.8441	331.1
[M+CH3COO]-	1047.8598	331.4
[M+Na-2H]-	1009.8206	311.5
[M]+	988.84535	335.6
[M]-	988.84645	335.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

989.85318

333.8

[M+Na]+

1011.8351

339.5

[M-H]-

987.83862

318.1

[M+NH4]+

1006.8797

342.7

[M+K]+

1027.8091

349.4

[M+H-H2O]+

971.84316

333.6

[M+HCOO]-

1033.8441

331.1

[M+CH3COO]-

1047.8598

331.4

[M+Na-2H]-

1009.8206

311.5

[M]+

988.84535

335.6

[M]-

988.84645

335.6

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)/20:4(5z,8z,11z,14z)/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe