Schembl887840 (C36H72O14)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C36H72O14/c1-2-3-4-5-6-7-8-9-10-11-36(38)50-35-34-49-33-32-48-31-30-47-29-28-46-27-26-45-25-24-44-23-22-43-21-20-42-19-18-41-17-16-40-15-14-39-13-12-37/h37H,2-35H2,1H3

InChIKey

VYMFQAYLNYQHER-UHFFFAOYSA-N

Compound name

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

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]+	729.499476	291.4
[M+Na]+	751.481418	289.3
[M-H]-	727.484924	278.9
[M+NH4]+	746.526023	296.4
[M+K]+	767.455358	289.3
[M+H-H2O]+	711.489460	291.3
[M+HCOO]-	773.490401	296.3
[M+CH3COO]-	787.506051	275.2
[M+Na-2H]-	749.466866	269.0
[M]+	728.49165142	293.9
[M]-	728.49274858	293.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.499476

291.4

[M+Na]+

751.481418

289.3

[M-H]-

727.484924

278.9

[M+NH4]+

746.526023

296.4

[M+K]+

767.455358

289.3

[M+H-H2O]+

711.489460

291.3

[M+HCOO]-

773.490401

296.3

[M+CH3COO]-

787.506051

275.2

[M+Na-2H]-

749.466866

269.0

[M]+

728.49165142

293.9

[M]-

728.49274858

293.9

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

Schembl887840

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe