PubChemLite - Tracylglycerol(22:0/15:0/18:0) (C58H114O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C58H114O5/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/h56H,4-55H2,1-3H3/t56-/m1/s1

InChIKey

YOFKXRHPFISSNM-LXXIDKMWSA-N

Compound name

[(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] 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]+	891.87392	328.3
[M+Na]+	913.85586	330.2
[M-H]-	889.85936	306.4
[M+NH4]+	908.90046	332.4
[M+K]+	929.82980	340.7
[M+H-H2O]+	873.86390	327.5
[M+HCOO]-	935.86484	323.7
[M+CH3COO]-	949.88049	320.5
[M+Na-2H]-	911.84131	304.0
[M]+	890.86609	330.0
[M]-	890.86719	330.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

891.87392

328.3

[M+Na]+

913.85586

330.2

[M-H]-

889.85936

306.4

[M+NH4]+

908.90046

332.4

[M+K]+

929.82980

340.7

[M+H-H2O]+

873.86390

327.5

[M+HCOO]-

935.86484

323.7

[M+CH3COO]-

949.88049

320.5

[M+Na-2H]-

911.84131

304.0

[M]+

890.86609

330.0

[M]-

890.86719

330.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe