PubChemLite - Tracylglycerol(14:1/20:5/14:1) (C51H84O6)

Structural Information

Molecular Formula

SMILES

CCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C51H84O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-33-36-39-42-45-51(54)57-48(46-55-49(52)43-40-37-34-31-28-20-17-14-11-8-5-2)47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3/h7,10,14-19,23-24,26-27,33,36,48H,4-6,8-9,11-13,20-22,25,28-32,34-35,37-47H2,1-3H3/b10-7-,17-14-,18-15-,19-16-,24-23-,27-26-,36-33-

InChIKey

NHPLQSICTKFRBO-BBEALOKNSA-N

Compound name

1,3-bis[[(Z)-tetradec-9-enoyl]oxy]propan-2-yl (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	297.4
[M+Na]+	815.61602	299.5
[M+NH4]+	810.66062	299.6
[M+K]+	831.58996	301.8
[M-H]-	791.61952	285.2
[M+Na-2H]-	813.60147	294.9
[M]+	792.62625	295.3
[M]-	792.62735	295.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

793.63408

297.4

[M+Na]+

815.61602

299.5

[M+NH4]+

810.66062

299.6

[M+K]+

831.58996

301.8

[M-H]-

791.61952

285.2

[M+Na-2H]-

813.60147

294.9

[M]+

792.62625

295.3

[M]-

792.62735

295.3

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

Tracylglycerol(14:1/20:5/14:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe