PubChemLite - Tracylglycerol(15:0/24:1/22:6) (C64H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[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)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C64H110O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-36-38-40-43-46-49-52-55-58-64(67)70-61(59-68-62(65)56-53-50-47-44-41-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-37-35-33-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-28,33,35,39,42,48,51,61H,4-7,9-10,12-16,18-19,21-24,29-32,34,36-38,40-41,43-47,49-50,52-60H2,1-3H3/b11-8-,20-17-,27-25-,28-26-,35-33-,42-39-,51-48-/t61-/m0/s1

InChIKey

FXYNYQMEJKIRAP-AIQSFHCDSA-N

Compound name

[(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate

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]+	975.83754	331.1
[M+Na]+	997.81948	336.9
[M-H]-	973.82298	315.8
[M+NH4]+	992.86408	340.0
[M+K]+	1013.7934	346.5
[M+H-H2O]+	957.82752	331.0
[M+HCOO]-	1019.8285	328.7
[M+CH3COO]-	1033.8441	329.1
[M+Na-2H]-	995.80493	309.1
[M]+	974.82971	332.7
[M]-	974.83081	332.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

975.83754

331.1

[M+Na]+

997.81948

336.9

[M-H]-

973.82298

315.8

[M+NH4]+

992.86408

340.0

[M+K]+

1013.7934

346.5

[M+H-H2O]+

957.82752

331.0

[M+HCOO]-

1019.8285

328.7

[M+CH3COO]-

1033.8441

329.1

[M+Na-2H]-

995.80493

309.1

[M]+

974.82971

332.7

[M]-

974.83081

332.7

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

Tracylglycerol(15:0/24:1/22:6)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe