PubChemLite - 1-g-linolenoyl-2-docosapentaenoyl-3-homo-g-linolenoyl-glycerol (C63H100O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-29,31,33-35,38-40,42-43,60H,4-6,8-9,11-15,22-24,30,32,36-37,41,44-59H2,1-3H3/b10-7-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,38-35-,42-39-,43-40-/t60-/m0/s1

InChIKey

WZTSWHVGWRWKRF-SYITYHMWSA-N

Compound name

[(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-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]+	953.75928	322.3
[M+Na]+	975.74122	330.7
[M-H]-	951.74472	310.6
[M+NH4]+	970.78582	332.5
[M+K]+	991.71516	337.9
[M+H-H2O]+	935.74926	322.4
[M+HCOO]-	997.75020	323.6
[M+CH3COO]-	1011.7659	322.8
[M+Na-2H]-	973.72667	302.5
[M]+	952.75145	322.9
[M]-	952.75255	322.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

953.75928

322.3

[M+Na]+

975.74122

330.7

[M-H]-

951.74472

310.6

[M+NH4]+

970.78582

332.5

[M+K]+

991.71516

337.9

[M+H-H2O]+

935.74926

322.4

[M+HCOO]-

997.75020

323.6

[M+CH3COO]-

1011.7659

322.8

[M+Na-2H]-

973.72667

302.5

[M]+

952.75145

322.9

[M]-

952.75255

322.9

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

1-g-linolenoyl-2-docosapentaenoyl-3-homo-g-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe