PubChemLite - 5349-52-0 (C36H72O11)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C36H72O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-36(38)47-35-34-46-33-32-45-31-30-44-29-28-43-27-26-42-25-24-41-23-22-40-21-20-39-19-18-37/h37H,2-35H2,1H3

InChIKey

XPHIURAKMYNURA-UHFFFAOYSA-N

Compound name

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

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]+	681.51473	278.9
[M+Na]+	703.49667	278.5
[M-H]-	679.50017	264.6
[M+NH4]+	698.54127	281.8
[M+K]+	719.47061	278.9
[M+H-H2O]+	663.50471	278.6
[M+HCOO]-	725.50565	284.3
[M+CH3COO]-	739.52130	270.6
[M+Na-2H]-	701.48212	258.0
[M]+	680.50690	279.9
[M]-	680.50800	279.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.51473

278.9

[M+Na]+

703.49667

278.5

[M-H]-

679.50017

264.6

[M+NH4]+

698.54127

281.8

[M+K]+

719.47061

278.9

[M+H-H2O]+

663.50471

278.6

[M+HCOO]-

725.50565

284.3

[M+CH3COO]-

739.52130

270.6

[M+Na-2H]-

701.48212

258.0

[M]+

680.50690

279.9

[M]-

680.50800

279.9

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

5349-52-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe