PubChemLite - Tracylglycerol(14:0/20:2/14:1) (C51H92O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C51H92O6/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/h14,16-17,19,23-24,48H,4-13,15,18,20-22,25-47H2,1-3H3/b17-14-,19-16-,24-23-/t48-/m1/s1

InChIKey

WGLRGDKMWKEERB-YOOMYRKISA-N

Compound name

[(2S)-1-tetradecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate

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]+	801.69668	305.4
[M+Na]+	823.67862	305.7
[M+NH4]+	818.72322	307.6
[M+K]+	839.65256	308.5
[M-H]-	799.68212	290.1
[M+Na-2H]-	821.66407	301.2
[M]+	800.68885	302.3
[M]-	800.68995	302.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.69668

305.4

[M+Na]+

823.67862

305.7

[M+NH4]+

818.72322

307.6

[M+K]+

839.65256

308.5

[M-H]-

799.68212

290.1

[M+Na-2H]-

821.66407

301.2

[M]+

800.68885

302.3

[M]-

800.68995

302.3

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

Tracylglycerol(14:0/20:2/14:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe