PubChemLite - Tracylglycerol(20:5/18:2/20:5) (C61H94O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C61H94O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-29,32-36,41-42,44-45,58H,4-6,9,12-15,22-24,30-31,37-40,43,46-57H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,29-26-,32-27-,35-33-,36-34-,44-41-,45-42-

InChIKey

KKWBWRCIRQWSRS-SDOORCPXSA-N

Compound name

[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (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]+	923.71228	315.6
[M+Na]+	945.69422	324.9
[M-H]-	921.69772	305.5
[M+NH4]+	940.73882	326.1
[M+K]+	961.66816	330.8
[M+H-H2O]+	905.70226	315.9
[M+HCOO]-	967.70320	318.4
[M+CH3COO]-	981.71885	316.8
[M+Na-2H]-	943.67967	296.9
[M]+	922.70445	315.6
[M]-	922.70555	315.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

923.71228

315.6

[M+Na]+

945.69422

324.9

[M-H]-

921.69772

305.5

[M+NH4]+

940.73882

326.1

[M+K]+

961.66816

330.8

[M+H-H2O]+

905.70226

315.9

[M+HCOO]-

967.70320

318.4

[M+CH3COO]-

981.71885

316.8

[M+Na-2H]-

943.67967

296.9

[M]+

922.70445

315.6

[M]-

922.70555

315.6

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

Tracylglycerol(20:5/18:2/20:5)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe