PubChemLite - Tg(18:1(9z)/14:0/18:3(6z,9z,12z)) (C53H94O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h16,19,24-27,31,33,50H,4-15,17-18,20-23,28-30,32,34-49H2,1-3H3/b19-16-,26-24-,27-25-,33-31-/t50-/m1/s1

InChIKey

CPXSGNSWEVLSMR-RFHHPPHQSA-N

Compound name

[(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-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]+	827.71228	304.8
[M+Na]+	849.69422	310.6
[M-H]-	825.69772	291.0
[M+NH4]+	844.73882	312.8
[M+K]+	865.66816	317.1
[M+H-H2O]+	809.70226	305.5
[M+HCOO]-	871.70320	303.8
[M+CH3COO]-	885.71885	304.9
[M+Na-2H]-	847.67967	285.2
[M]+	826.70445	305.7
[M]-	826.70555	305.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

827.71228

304.8

[M+Na]+

849.69422

310.6

[M-H]-

825.69772

291.0

[M+NH4]+

844.73882

312.8

[M+K]+

865.66816

317.1

[M+H-H2O]+

809.70226

305.5

[M+HCOO]-

871.70320

303.8

[M+CH3COO]-

885.71885

304.9

[M+Na-2H]-

847.67967

285.2

[M]+

826.70445

305.7

[M]-

826.70555

305.7

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

Tg(18:1(9z)/14:0/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe