Tracylglycerol(22:4/18:4/20:4) (C63H98O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C63H98O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-29,31,33-35,37-38,41-42,45,60H,4-7,10,13-15,22-24,30,32,36,39-40,43-44,46-59H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,37-35-,41-38-,45-42-/t60-/m1/s1

InChIKey

HLVHNNROVJJIDU-XJZGMDKMSA-N

Compound name

[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

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]+	951.743576	321.0
[M+Na]+	973.725518	330.0
[M-H]-	949.729024	310.2
[M+NH4]+	968.770123	331.5
[M+K]+	989.699458	336.7
[M+H-H2O]+	933.733560	321.2
[M+HCOO]-	995.734501	323.2
[M+CH3COO]-	1009.750151	321.8
[M+Na-2H]-	971.710966	301.7
[M]+	950.73575142	321.4
[M]-	950.73684858	321.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

951.743576

321.0

[M+Na]+

973.725518

330.0

[M-H]-

949.729024

310.2

[M+NH4]+

968.770123

331.5

[M+K]+

989.699458

336.7

[M+H-H2O]+

933.733560

321.2

[M+HCOO]-

995.734501

323.2

[M+CH3COO]-

1009.750151

321.8

[M+Na-2H]-

971.710966

301.7

[M]+

950.73575142

321.4

[M]-

950.73684858

321.4

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

Tracylglycerol(22:4/18:4/20:4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe