PubChemLite - Einecs 308-104-0 (C36H72O16)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C36H72O16/c1-3-5-6-35(4-2)36(38)52-34-33-51-32-31-50-30-29-49-28-27-48-26-25-47-24-23-46-22-21-45-20-19-44-18-17-43-16-15-42-14-13-41-12-11-40-10-9-39-8-7-37/h35,37H,3-34H2,1-2H3

InChIKey

WYVWCFMSYWRPSE-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-ethylhexanoate

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]+	761.48934	301.7
[M+Na]+	783.47128	299.0
[M-H]-	759.47478	291.9
[M+NH4]+	778.51588	309.7
[M+K]+	799.44522	299.3
[M+H-H2O]+	743.47932	302.3
[M+HCOO]-	805.48026	303.8
[M+CH3COO]-	819.49591	278.9
[M+Na-2H]-	781.45673	278.7
[M]+	760.48151	305.9
[M]-	760.48261	305.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

761.48934

301.7

[M+Na]+

783.47128

299.0

[M-H]-

759.47478

291.9

[M+NH4]+

778.51588

309.7

[M+K]+

799.44522

299.3

[M+H-H2O]+

743.47932

302.3

[M+HCOO]-

805.48026

303.8

[M+CH3COO]-

819.49591

278.9

[M+Na-2H]-

781.45673

278.7

[M]+

760.48151

305.9

[M]-

760.48261

305.9

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

Einecs 308-104-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe