PubChemLite - Schembl29670601 (C56H108O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C56H108O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-31-32-35-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-34-23-20-17-14-11-8-5-2/h53H,4-52H2,1-3H3/t53-/m0/s1

InChIKey

GFAKZBLCKVOKCI-DTSDQNDWSA-N

Compound name

[(2S)-2-pentadecanoyloxy-3-tetradecanoyloxypropyl] tetracosanoate

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]+	877.82188	322.2
[M+Na]+	899.80382	325.1
[M-H]-	875.80732	304.0
[M+NH4]+	894.84842	329.0
[M+K]+	915.77776	334.7
[M+H-H2O]+	859.81186	322.4
[M+HCOO]-	921.81280	316.7
[M+CH3COO]-	935.82845	316.4
[M+Na-2H]-	897.78927	299.5
[M]+	876.81405	324.2
[M]-	876.81515	324.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

877.82188

322.2

[M+Na]+

899.80382

325.1

[M-H]-

875.80732

304.0

[M+NH4]+

894.84842

329.0

[M+K]+

915.77776

334.7

[M+H-H2O]+

859.81186

322.4

[M+HCOO]-

921.81280

316.7

[M+CH3COO]-

935.82845

316.4

[M+Na-2H]-

897.78927

299.5

[M]+

876.81405

324.2

[M]-

876.81515

324.2

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

Schembl29670601

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe