PubChemLite - Tg(14:1(9z)/14:1(9z)/20:5(5z,8z,11z,14z,17z)) (C51H84O6)

Structural Information

Molecular Formula

SMILES

CCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C51H84O6/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/h7,10,14-19,23-24,26-27,32,35,48H,4-6,8-9,11-13,20-22,25,28-31,33-34,36-47H2,1-3H3/b10-7-,17-14-,18-15-,19-16-,24-23-,27-26-,35-32-/t48-/m0/s1

InChIKey

CWUSLEQQGYDUSV-HWZXXZKKSA-N

Compound name

[(2S)-2,3-bis[[(Z)-tetradec-9-enoyl]oxy]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]+	793.63408	293.5
[M+Na]+	815.61602	301.4
[M-H]-	791.61952	282.9
[M+NH4]+	810.66062	302.6
[M+K]+	831.58996	305.7
[M+H-H2O]+	775.62406	294.5
[M+HCOO]-	837.62500	295.8
[M+CH3COO]-	851.64065	296.5
[M+Na-2H]-	813.60147	276.1
[M]+	792.62625	293.6
[M]-	792.62735	293.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

793.63408

293.5

[M+Na]+

815.61602

301.4

[M-H]-

791.61952

282.9

[M+NH4]+

810.66062

302.6

[M+K]+

831.58996

305.7

[M+H-H2O]+

775.62406

294.5

[M+HCOO]-

837.62500

295.8

[M+CH3COO]-

851.64065

296.5

[M+Na-2H]-

813.60147

276.1

[M]+

792.62625

293.6

[M]-

792.62735

293.6

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)/14:1(9z)/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe