PubChemLite - Schembl28727297 (C55H100O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h21,24-28,52H,4-20,22-23,29-51H2,1-3H3/b24-21-,27-25-,28-26-

InChIKey

VCABCCITBXMTKG-CABVQDRLSA-N

Compound name

[2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-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]+	857.75928	312.8
[M+Na]+	879.74122	317.6
[M-H]-	855.74472	297.4
[M+NH4]+	874.78582	320.5
[M+K]+	895.71516	325.4
[M+H-H2O]+	839.74926	313.2
[M+HCOO]-	901.75020	310.2
[M+CH3COO]-	915.76585	310.9
[M+Na-2H]-	877.72667	291.9
[M]+	856.75145	314.1
[M]-	856.75255	314.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

857.75928

312.8

[M+Na]+

879.74122

317.6

[M-H]-

855.74472

297.4

[M+NH4]+

874.78582

320.5

[M+K]+

895.71516

325.4

[M+H-H2O]+

839.74926

313.2

[M+HCOO]-

901.75020

310.2

[M+CH3COO]-

915.76585

310.9

[M+Na-2H]-

877.72667

291.9

[M]+

856.75145

314.1

[M]-

856.75255

314.1

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

Schembl28727297

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe