PubChemLite - Octyldodecyl stearoyl stearate (C56H110O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC

InChI

InChI=1S/C56H110O4/c1-5-9-13-17-20-22-23-24-25-26-27-28-34-39-45-51-56(58)60-54(48-42-16-12-8-4)49-43-37-32-29-30-33-38-44-50-55(57)59-52-53(46-40-35-19-15-11-7-3)47-41-36-31-21-18-14-10-6-2/h53-54H,5-52H2,1-4H3

InChIKey

XMFXBMLFOSSELI-UHFFFAOYSA-N

Compound name

2-octyldodecyl 12-octadecanoyloxyoctadecanoate

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]+	847.84768	318.8
[M+Na]+	869.82962	322.1
[M-H]-	845.83312	298.6
[M+NH4]+	864.87422	323.8
[M+K]+	885.80356	332.4
[M+H-H2O]+	829.83766	318.6
[M+HCOO]-	891.83860	312.6
[M+CH3COO]-	905.85425	314.9
[M+Na-2H]-	867.81507	296.3
[M]+	846.83985	320.1
[M]-	846.84095	320.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

847.84768

318.8

[M+Na]+

869.82962

322.1

[M-H]-

845.83312

298.6

[M+NH4]+

864.87422

323.8

[M+K]+

885.80356

332.4

[M+H-H2O]+

829.83766

318.6

[M+HCOO]-

891.83860

312.6

[M+CH3COO]-

905.85425

314.9

[M+Na-2H]-

867.81507

296.3

[M]+

846.83985

320.1

[M]-

846.84095

320.1

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

Octyldodecyl stearoyl stearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe