PubChemLite - 66161-57-7 (C36H74O16S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O

InChI

InChI=1S/C36H74O16S/c1-2-3-4-5-6-7-8-9-10-11-12-40-13-14-41-15-16-42-17-18-43-19-20-44-21-22-45-23-24-46-25-26-47-27-28-48-29-30-49-31-32-50-33-34-51-35-36-52-53(37,38)39/h2-36H2,1H3,(H,37,38,39)

InChIKey

KORVYZBRZQALBX-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]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]+	795.47708	305.1
[M+Na]+	817.45902	299.5
[M-H]-	793.46252	291.9
[M+NH4]+	812.50362	310.5
[M+K]+	833.43296	301.2
[M+H-H2O]+	777.46706	302.3
[M+HCOO]-	839.46800	311.8
[M+CH3COO]-	853.48365	281.1
[M+Na-2H]-	815.44447	280.1
[M]+	794.46925	311.5
[M]-	794.47035	311.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

795.47708

305.1

[M+Na]+

817.45902

299.5

[M-H]-

793.46252

291.9

[M+NH4]+

812.50362

310.5

[M+K]+

833.43296

301.2

[M+H-H2O]+

777.46706

302.3

[M+HCOO]-

839.46800

311.8

[M+CH3COO]-

853.48365

281.1

[M+Na-2H]-

815.44447

280.1

[M]+

794.46925

311.5

[M]-

794.47035

311.5

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

66161-57-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe