Tracylglycerol(14:0/22:0/15:0) (C54H104O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-33-36-39-42-45-48-54(57)60-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3/t51-/m0/s1

InChIKey

OMLIURRWUNQHLK-XHIZWQFQSA-N

Compound name

[(2S)-1-pentadecanoyloxy-3-tetradecanoyloxypropan-2-yl] 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]+	849.790536	316.2
[M+Na]+	871.772478	319.4
[M-H]-	847.775984	298.7
[M+NH4]+	866.817083	323.0
[M+K]+	887.746418	328.2
[M+H-H2O]+	831.780520	316.6
[M+HCOO]-	893.781461	311.4
[M+CH3COO]-	907.797111	311.5
[M+Na-2H]-	869.757926	294.2
[M]+	848.78271142	318.0
[M]-	848.78380858	318.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.790536

316.2

[M+Na]+

871.772478

319.4

[M-H]-

847.775984

298.7

[M+NH4]+

866.817083

323.0

[M+K]+

887.746418

328.2

[M+H-H2O]+

831.780520

316.6

[M+HCOO]-

893.781461

311.4

[M+CH3COO]-

907.797111

311.5

[M+Na-2H]-

869.757926

294.2

[M]+

848.78271142

318.0

[M]-

848.78380858

318.0

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

Tracylglycerol(14:0/22:0/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe