PubChemLite - C13-alkyl-9-ethoxy-sulfate (C31H64O13S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O

InChI

InChI=1S/C31H64O13S/c1-2-3-4-5-6-7-8-9-10-11-12-13-35-14-15-36-16-17-37-18-19-38-20-21-39-22-23-40-24-25-41-26-27-42-28-29-43-30-31-44-45(32,33)34/h2-31H2,1H3,(H,32,33,34)

InChIKey

CBIMCCAGIVDGKB-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate

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]+	677.41402	274.0
[M+Na]+	699.39596	270.9
[M-H]-	675.39946	260.8
[M+NH4]+	694.44056	277.4
[M+K]+	715.36990	270.9
[M+H-H2O]+	659.40400	271.5
[M+HCOO]-	721.40494	283.3
[M+CH3COO]-	735.42059	263.7
[M+Na-2H]-	697.38141	252.6
[M]+	676.40619	278.2
[M]-	676.40729	278.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

677.41402

274.0

[M+Na]+

699.39596

270.9

[M-H]-

675.39946

260.8

[M+NH4]+

694.44056

277.4

[M+K]+

715.36990

270.9

[M+H-H2O]+

659.40400

271.5

[M+HCOO]-

721.40494

283.3

[M+CH3COO]-

735.42059

263.7

[M+Na-2H]-

697.38141

252.6

[M]+

676.40619

278.2

[M]-

676.40729

278.2

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

C13-alkyl-9-ethoxy-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe