PubChemLite - Schembl29506387 (C59H112O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C59H112O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-30-27-25-23-20-17-14-11-8-5-2/h24,26,56H,4-23,25,27-55H2,1-3H3/b26-24-/t56-/m0/s1

InChIKey

MZXXNIIBQUJJGT-LIZMGIQCSA-N

Compound name

[(2S)-2-icosanoyloxy-3-tetradecanoyloxypropyl] (Z)-docos-13-enoate

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]+	917.85318	328.8
[M+Na]+	939.83512	331.8
[M-H]-	915.83862	310.3
[M+NH4]+	934.87972	335.9
[M+K]+	955.80906	342.2
[M+H-H2O]+	899.84316	328.8
[M+HCOO]-	961.84410	323.1
[M+CH3COO]-	975.85975	322.7
[M+Na-2H]-	937.82057	305.5
[M]+	916.84535	331.0
[M]-	916.84645	331.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

917.85318

328.8

[M+Na]+

939.83512

331.8

[M-H]-

915.83862

310.3

[M+NH4]+

934.87972

335.9

[M+K]+

955.80906

342.2

[M+H-H2O]+

899.84316

328.8

[M+HCOO]-

961.84410

323.1

[M+CH3COO]-

975.85975

322.7

[M+Na-2H]-

937.82057

305.5

[M]+

916.84535

331.0

[M]-

916.84645

331.0

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

Schembl29506387

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe