C18-peg12-amine (C42H87NO12)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN

InChI

InChI=1S/C42H87NO12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-44-21-23-46-25-27-48-29-31-50-33-35-52-37-39-54-41-42-55-40-38-53-36-34-51-32-30-49-28-26-47-24-22-45-20-18-43/h2-43H2,1H3

InChIKey

WIOKOBAGIHTVHY-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine

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]+	798.630076	308.7
[M+Na]+	820.612018	307.4
[M-H]-	796.615524	292.6
[M+NH4]+	815.656623	310.7
[M+K]+	836.585958	308.8
[M+H-H2O]+	780.620060	306.9
[M+HCOO]-	842.621001	312.0
[M+CH3COO]-	856.636651	294.5
[M+Na-2H]-	818.597466	283.9
[M]+	797.62225142	308.6
[M]-	797.62334858	308.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

798.630076

308.7

[M+Na]+

820.612018

307.4

[M-H]-

796.615524

292.6

[M+NH4]+

815.656623

310.7

[M+K]+

836.585958

308.8

[M+H-H2O]+

780.620060

306.9

[M+HCOO]-

842.621001

312.0

[M+CH3COO]-

856.636651

294.5

[M+Na-2H]-

818.597466

283.9

[M]+

797.62225142

308.6

[M]-

797.62334858

308.6

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

C18-peg12-amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe