PubChemLite - Tracylglycerol(22:6/20:5/18:0) (C63H102O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C63H102O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,32,34,36,38-39,41,45,47-48,50,61H,4-6,9,12-15,18,21-24,27,30-31,33,35,37,40,42-44,46,49,51-60H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,34-32-,39-36-,41-38-,48-45-,50-47-/t61-/m1/s1

InChIKey

UQAQHCSDUNHUKS-TZZXVMCZSA-N

Compound name

[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	939.77998	321.1
[M+Na]+	961.76192	328.9
[M-H]-	937.76542	306.4
[M+NH4]+	956.80652	328.5
[M+K]+	977.73586	336.2
[M+H-H2O]+	921.76996	320.4
[M+HCOO]-	983.77090	324.1
[M+CH3COO]-	997.78655	322.1
[M+Na-2H]-	959.74737	300.6
[M]+	938.77215	321.0
[M]-	938.77325	321.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

939.77998

321.1

[M+Na]+

961.76192

328.9

[M-H]-

937.76542

306.4

[M+NH4]+

956.80652

328.5

[M+K]+

977.73586

336.2

[M+H-H2O]+

921.76996

320.4

[M+HCOO]-

983.77090

324.1

[M+CH3COO]-

997.78655

322.1

[M+Na-2H]-

959.74737

300.6

[M]+

938.77215

321.0

[M]-

938.77325

321.0

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

Tracylglycerol(22:6/20:5/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe