PubChemLite - Tg(14:0/14:0/20:5(5z,8z,11z,14z,17z)) (C51H88O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C51H88O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-20-17-14-11-8-5-2/h7,10,16,19,23-24,26-27,32,35,48H,4-6,8-9,11-15,17-18,20-22,25,28-31,33-34,36-47H2,1-3H3/b10-7-,19-16-,24-23-,27-26-,35-32-/t48-/m0/s1

InChIKey

XVZKEWCRXPFBME-IIEAYGHVSA-N

Compound name

[(2S)-2,3-di(tetradecanoyloxy)propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	797.66538	296.9
[M+Na]+	819.64732	303.6
[M-H]-	795.65082	284.7
[M+NH4]+	814.69192	305.3
[M+K]+	835.62126	308.8
[M+H-H2O]+	779.65536	297.8
[M+HCOO]-	841.65630	297.5
[M+CH3COO]-	855.67195	298.7
[M+Na-2H]-	817.63277	278.5
[M]+	796.65755	297.4
[M]-	796.65865	297.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

797.66538

296.9

[M+Na]+

819.64732

303.6

[M-H]-

795.65082

284.7

[M+NH4]+

814.69192

305.3

[M+K]+

835.62126

308.8

[M+H-H2O]+

779.65536

297.8

[M+HCOO]-

841.65630

297.5

[M+CH3COO]-

855.67195

298.7

[M+Na-2H]-

817.63277

278.5

[M]+

796.65755

297.4

[M]-

796.65865

297.4

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

Tg(14:0/14:0/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe