Tracylglycerol(20:1/15:0/22:4) (C60H106O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C60H106O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-36-39-41-44-47-50-53-59(62)65-56-57(66-60(63)54-51-48-45-42-37-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-38-35-33-31-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,30,32,36,39,57H,4-15,17-18,20-24,29,31,33-35,37-38,40-56H2,1-3H3/b19-16-,27-25-,28-26-,32-30-,39-36-/t57-/m0/s1

InChIKey

UBPNJRLKBACOAL-PKWCXRJQSA-N

Compound name

[(2S)-3-[(Z)-icos-11-enoyl]oxy-2-pentadecanoyloxypropyl] (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]+	923.806226	323.5
[M+Na]+	945.788168	328.7
[M-H]-	921.791674	308.0
[M+NH4]+	940.832773	331.8
[M+K]+	961.762108	337.6
[M+H-H2O]+	905.796210	323.6
[M+HCOO]-	967.797151	320.8
[M+CH3COO]-	981.812801	321.3
[M+Na-2H]-	943.773616	301.9
[M]+	922.79840142	324.9
[M]-	922.79949858	324.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

923.806226

323.5

[M+Na]+

945.788168

328.7

[M-H]-

921.791674

308.0

[M+NH4]+

940.832773

331.8

[M+K]+

961.762108

337.6

[M+H-H2O]+

905.796210

323.6

[M+HCOO]-

967.797151

320.8

[M+CH3COO]-

981.812801

321.3

[M+Na-2H]-

943.773616

301.9

[M]+

922.79840142

324.9

[M]-

922.79949858

324.9

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

Tracylglycerol(20:1/15:0/22:4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe