Tracylglycerol(20:0/16:1/22:0) (C61H116O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C61H116O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-35-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-36-33-31-28-26-23-20-17-14-11-8-5-2/h21,24,58H,4-20,22-23,25-57H2,1-3H3/b24-21-

InChIKey

WUAJEXMXYHDKNK-FLFQWRMESA-N

Compound name

[2-[(Z)-hexadec-9-enoyl]oxy-3-icosanoyloxypropyl] docosanoate

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]+	945.884476	334.6
[M+Na]+	967.866418	337.2
[M-H]-	943.869924	315.4
[M+NH4]+	962.911023	341.7
[M+K]+	983.840358	348.4
[M+H-H2O]+	927.874460	334.4
[M+HCOO]-	989.875401	328.2
[M+CH3COO]-	1003.891051	327.4
[M+Na-2H]-	965.851866	310.6
[M]+	944.87665142	337.0
[M]-	944.87774858	337.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

945.884476

334.6

[M+Na]+

967.866418

337.2

[M-H]-

943.869924

315.4

[M+NH4]+

962.911023

341.7

[M+K]+

983.840358

348.4

[M+H-H2O]+

927.874460

334.4

[M+HCOO]-

989.875401

328.2

[M+CH3COO]-

1003.891051

327.4

[M+Na-2H]-

965.851866

310.6

[M]+

944.87665142

337.0

[M]-

944.87774858

337.0

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

Tracylglycerol(20:0/16:1/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe