PubChemLite - Tracylglycerol(14:1/22:6/22:4) (C61H96O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C61H96O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h8,11,15-20,24-27,30-33,36-37,39-40,46,49,58H,4-7,9-10,12-14,21-23,28-29,34-35,38,41-45,47-48,50-57H2,1-3H3/b11-8-,18-15-,19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,39-36-,40-37-,49-46-/t58-/m0/s1

InChIKey

LVLJROQTWFUTBY-OUOQRASRSA-N

Compound name

[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]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]+	925.72798	316.8
[M+Na]+	947.70992	325.5
[M-H]-	923.71342	305.9
[M+NH4]+	942.75452	327.0
[M+K]+	963.68386	331.9
[M+H-H2O]+	907.71796	317.1
[M+HCOO]-	969.71890	318.8
[M+CH3COO]-	983.73455	317.8
[M+Na-2H]-	945.69537	297.7
[M]+	924.72015	317.1
[M]-	924.72125	317.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

925.72798

316.8

[M+Na]+

947.70992

325.5

[M-H]-

923.71342

305.9

[M+NH4]+

942.75452

327.0

[M+K]+

963.68386

331.9

[M+H-H2O]+

907.71796

317.1

[M+HCOO]-

969.71890

318.8

[M+CH3COO]-

983.73455

317.8

[M+Na-2H]-

945.69537

297.7

[M]+

924.72015

317.1

[M]-

924.72125

317.1

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

Tracylglycerol(14:1/22:6/22:4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe