PubChemLite - Tg(14:1(9z)/15:0/18:3(6z,9z,12z)) (C50H88O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C50H88O6/c1-4-7-10-13-16-19-22-24-25-26-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-28-23-20-17-14-11-8-5-2/h15-16,18-19,24-25,29,31,47H,4-14,17,20-23,26-28,30,32-46H2,1-3H3/b18-15-,19-16-,25-24-,31-29-/t47-/m0/s1

InChIKey

MKFWJCLOHJFDQO-WXFIWDNCSA-N

Compound name

[(2S)-2-pentadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (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]+	785.66538	295.6
[M+Na]+	807.64732	301.9
[M-H]-	783.65082	282.9
[M+NH4]+	802.69192	303.7
[M+K]+	823.62126	307.2
[M+H-H2O]+	767.65536	296.5
[M+HCOO]-	829.65630	295.7
[M+CH3COO]-	843.67195	297.2
[M+Na-2H]-	805.63277	277.1
[M]+	784.65755	296.3
[M]-	784.65865	296.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

785.66538

295.6

[M+Na]+

807.64732

301.9

[M-H]-

783.65082

282.9

[M+NH4]+

802.69192

303.7

[M+K]+

823.62126

307.2

[M+H-H2O]+

767.65536

296.5

[M+HCOO]-

829.65630

295.7

[M+CH3COO]-

843.67195

297.2

[M+Na-2H]-

805.63277

277.1

[M]+

784.65755

296.3

[M]-

784.65865

296.3

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

Tg(14:1(9z)/15:0/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe