Tg(16:0/18:0/18:4(6z,9z,12z,15z)) (C55H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,33,36,52H,4-6,8-9,11-15,17-18,20-24,26,28-32,34-35,37-51H2,1-3H3/b10-7-,19-16-,27-25-,36-33-/t52-/m0/s1

InChIKey

DKOLNIRGGQSZQS-QUUCDMAYSA-N

Compound name

[(2S)-1-hexadecanoyloxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] octadecanoate

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]+	855.743576	310.8
[M+Na]+	877.725518	316.2
[M-H]-	853.729024	296.3
[M+NH4]+	872.770123	318.8
[M+K]+	893.699458	323.6
[M+H-H2O]+	837.733560	311.3
[M+HCOO]-	899.734501	309.1
[M+CH3COO]-	913.750151	309.9
[M+Na-2H]-	875.710966	290.4
[M]+	854.73575142	311.9
[M]-	854.73684858	311.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

855.743576

310.8

[M+Na]+

877.725518

316.2

[M-H]-

853.729024

296.3

[M+NH4]+

872.770123

318.8

[M+K]+

893.699458

323.6

[M+H-H2O]+

837.733560

311.3

[M+HCOO]-

899.734501

309.1

[M+CH3COO]-

913.750151

309.9

[M+Na-2H]-

875.710966

290.4

[M]+

854.73575142

311.9

[M]-

854.73684858

311.9

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

Tg(16:0/18:0/18:4(6z,9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe