PubChemLite - Tg(14:0/18:2(9z,12z)/18:3(6z,9z,12z)) (C53H92O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C53H92O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,31,34,50H,4-15,18,21-23,28-30,32-33,35-49H2,1-3H3/b19-16-,20-17-,26-24-,27-25-,34-31-/t50-/m0/s1

InChIKey

HARDAMKUSDWFTH-YKQIVKJBSA-N

Compound name

[(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-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]+	825.69668	303.0
[M+Na]+	847.67862	309.3
[M-H]-	823.68212	290.0
[M+NH4]+	842.72322	311.3
[M+K]+	863.65256	315.4
[M+H-H2O]+	807.68666	303.7
[M+HCOO]-	869.68760	302.8
[M+CH3COO]-	883.70325	303.8
[M+Na-2H]-	845.66407	283.8
[M]+	824.68885	303.6
[M]-	824.68995	303.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

825.69668

303.0

[M+Na]+

847.67862

309.3

[M-H]-

823.68212

290.0

[M+NH4]+

842.72322

311.3

[M+K]+

863.65256

315.4

[M+H-H2O]+

807.68666

303.7

[M+HCOO]-

869.68760

302.8

[M+CH3COO]-

883.70325

303.8

[M+Na-2H]-

845.66407

283.8

[M]+

824.68885

303.6

[M]-

824.68995

303.6

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

Tg(14:0/18:2(9z,12z)/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe