PubChemLite - Einecs 268-461-2 (C41H76O8S4)

Structural Information

Molecular Formula

SMILES

CCCCCCSCCC(=O)OCC(COC(=O)CCSCCCCCC)(COC(=O)CCSCCCCCC)COC(=O)CCSCCCCCC

InChI

InChI=1S/C41H76O8S4/c1-5-9-13-17-25-50-29-21-37(42)46-33-41(34-47-38(43)22-30-51-26-18-14-10-6-2,35-48-39(44)23-31-52-27-19-15-11-7-3)36-49-40(45)24-32-53-28-20-16-12-8-4/h5-36H2,1-4H3

InChIKey

CNIAMBARISEYEW-UHFFFAOYSA-N

Compound name

[3-(3-hexylsulfanylpropanoyloxy)-2,2-bis(3-hexylsulfanylpropanoyloxymethyl)propyl] 3-hexylsulfanylpropanoate

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]+	825.44958	313.3
[M+Na]+	847.43152	309.0
[M-H]-	823.43502	292.6
[M+NH4]+	842.47612	318.2
[M+K]+	863.40546	317.8
[M+H-H2O]+	807.43956	311.4
[M+HCOO]-	869.44050	309.0
[M+CH3COO]-	883.45615	287.5
[M+Na-2H]-	845.41697	291.3
[M]+	824.44175	320.2
[M]-	824.44285	320.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

825.44958

313.3

[M+Na]+

847.43152

309.0

[M-H]-

823.43502

292.6

[M+NH4]+

842.47612

318.2

[M+K]+

863.40546

317.8

[M+H-H2O]+

807.43956

311.4

[M+HCOO]-

869.44050

309.0

[M+CH3COO]-

883.45615

287.5

[M+Na-2H]-

845.41697

291.3

[M]+

824.44175

320.2

[M]-

824.44285

320.2

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

Einecs 268-461-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe