PubChemLite - Isostearyl stearoyl stearate (C54H106O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C54H106O4/c1-5-7-9-11-12-13-14-15-16-19-22-25-32-37-43-49-54(56)58-52(46-40-10-8-6-2)47-41-35-30-26-27-31-36-42-48-53(55)57-50-44-38-33-28-23-20-17-18-21-24-29-34-39-45-51(3)4/h51-52H,5-50H2,1-4H3

InChIKey

VRAFPDRBGSLNJT-UHFFFAOYSA-N

Compound name

16-methylheptadecyl 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]+	819.81638	312.8
[M+Na]+	841.79832	316.4
[M-H]-	817.80182	293.3
[M+NH4]+	836.84292	317.8
[M+K]+	857.77226	325.9
[M+H-H2O]+	801.80636	312.8
[M+HCOO]-	863.80730	307.3
[M+CH3COO]-	877.82295	310.0
[M+Na-2H]-	839.78377	291.0
[M]+	818.80855	314.0
[M]-	818.80965	314.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

819.81638

312.8

[M+Na]+

841.79832

316.4

[M-H]-

817.80182

293.3

[M+NH4]+

836.84292

317.8

[M+K]+

857.77226

325.9

[M+H-H2O]+

801.80636

312.8

[M+HCOO]-

863.80730

307.3

[M+CH3COO]-

877.82295

310.0

[M+Na-2H]-

839.78377

291.0

[M]+

818.80855

314.0

[M]-

818.80965

314.0

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

Isostearyl stearoyl stearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe