PubChemLite - Tracylglycerol(22:2/15:0/18:0) (C58H110O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C58H110O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-39-42-45-48-51-57(59)62-55-56(63-58(60)52-49-46-43-40-36-24-21-18-15-12-9-6-3)54-61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,56H,4-15,17-18,20-24,26,28-55H2,1-3H3/b19-16-,27-25-/t56-/m1/s1

InChIKey

IVWVRDLLWSANBF-HAVOCZCHSA-N

Compound name

[(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (13Z,16Z)-docosa-13,16-dienoate

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]+	887.84258	323.6
[M+Na]+	909.82452	326.7
[M-H]-	885.82802	303.3
[M+NH4]+	904.86912	328.3
[M+K]+	925.79846	336.3
[M+H-H2O]+	869.83256	322.9
[M+HCOO]-	931.83350	320.7
[M+CH3COO]-	945.84915	318.6
[M+Na-2H]-	907.80997	300.4
[M]+	886.83475	324.8
[M]-	886.83585	324.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

887.84258

323.6

[M+Na]+

909.82452

326.7

[M-H]-

885.82802

303.3

[M+NH4]+

904.86912

328.3

[M+K]+

925.79846

336.3

[M+H-H2O]+

869.83256

322.9

[M+HCOO]-

931.83350

320.7

[M+CH3COO]-

945.84915

318.6

[M+Na-2H]-

907.80997

300.4

[M]+

886.83475

324.8

[M]-

886.83585

324.8

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

Tracylglycerol(22:2/15:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe