PubChemLite - Tg(14:0/14:0/18:3(6z,9z,12z)) (C49H88O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C49H88O6/c1-4-7-10-13-16-19-22-23-24-25-28-30-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-31-27-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2/h16,19,23-24,28,30,46H,4-15,17-18,20-22,25-27,29,31-45H2,1-3H3/b19-16-,24-23-,30-28-/t46-/m0/s1

InChIKey

TZWUYONGXAHBAL-UBTPLURJSA-N

Compound name

[(2S)-2,3-di(tetradecanoyloxy)propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

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]+	773.66538	294.4
[M+Na]+	795.64732	300.2
[M-H]-	771.65082	281.3
[M+NH4]+	790.69192	302.2
[M+K]+	811.62126	305.6
[M+H-H2O]+	755.65536	295.4
[M+HCOO]-	817.65630	294.0
[M+CH3COO]-	831.67195	295.7
[M+Na-2H]-	793.63277	275.8
[M]+	772.65755	295.2
[M]-	772.65865	295.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.66538

294.4

[M+Na]+

795.64732

300.2

[M-H]-

771.65082

281.3

[M+NH4]+

790.69192

302.2

[M+K]+

811.62126

305.6

[M+H-H2O]+

755.65536

295.4

[M+HCOO]-

817.65630

294.0

[M+CH3COO]-

831.67195

295.7

[M+Na-2H]-

793.63277

275.8

[M]+

772.65755

295.2

[M]-

772.65865

295.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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