PubChemLite - Tracylglycerol(18:2/20:0/18:0) (C59H112O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C59H112O5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(61)64-57(55-62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)56-63-58(60)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h18,21,27,31,57H,4-17,19-20,22-26,28-30,32-56H2,1-3H3/b21-18-,31-27-/t57-/m1/s1

InChIKey

XYFSTETYCVWOEN-KLWJSLDDSA-N

Compound name

[(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropan-2-yl] icosanoate

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]+	901.85823	326.6
[M+Na]+	923.84017	329.5
[M-H]-	899.84367	305.8
[M+NH4]+	918.88477	331.2
[M+K]+	939.81411	339.5
[M+H-H2O]+	883.84821	325.7
[M+HCOO]-	945.84915	323.3
[M+CH3COO]-	959.86480	321.0
[M+Na-2H]-	921.82562	302.9
[M]+	900.85040	327.9
[M]-	900.85150	327.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

901.85823

326.6

[M+Na]+

923.84017

329.5

[M-H]-

899.84367

305.8

[M+NH4]+

918.88477

331.2

[M+K]+

939.81411

339.5

[M+H-H2O]+

883.84821

325.7

[M+HCOO]-

945.84915

323.3

[M+CH3COO]-

959.86480

321.0

[M+Na-2H]-

921.82562

302.9

[M]+

900.85040

327.9

[M]-

900.85150

327.9

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

Tracylglycerol(18:2/20:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe