Ns00095328 (C36H72O14)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OCC(CO)O

InChI

InChI=1S/C36H72O14/c1-2-3-4-5-6-7-8-9-10-11-13-40-15-17-42-19-21-44-23-25-46-27-29-48-31-32-49-30-28-47-26-24-45-22-20-43-18-16-41-14-12-36(39)50-34-35(38)33-37/h35,37-38H,2-34H2,1H3

InChIKey

SLIMOGYNUYUWFP-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

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	290.9
[M+Na]+	751.481418	288.2
[M-H]-	727.484924	279.4
[M+NH4]+	746.526023	295.1
[M+K]+	767.455358	288.9
[M+H-H2O]+	711.489460	290.1
[M+HCOO]-	773.490401	291.7
[M+CH3COO]-	787.506051	273.9
[M+Na-2H]-	749.466866	268.2
[M]+	728.49165142	292.4
[M]-	728.49274858	292.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.499476

290.9

[M+Na]+

751.481418

288.2

[M-H]-

727.484924

279.4

[M+NH4]+

746.526023

295.1

[M+K]+

767.455358

288.9

[M+H-H2O]+

711.489460

290.1

[M+HCOO]-

773.490401

291.7

[M+CH3COO]-

787.506051

273.9

[M+Na-2H]-

749.466866

268.2

[M]+

728.49165142

292.4

[M]-

728.49274858

292.4

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

Ns00095328

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe