CID 91995

56049-85-5

Structural Information

Molecular Formula

C₂₂H₄₆O₇S

SMILES

CCCCCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)O

InChI

InChI=1S/C22H46O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-17-18-27-19-20-28-21-22-29-30(23,24)25/h2-22H2,1H3,(H,23,24,25)

InChIKey

XDPFLTIKEUVMJO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 454.29642 Da
Monoisotopic Mass: 6.5
XlogP (predicted)

Profile

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]+	455.303696	213.2
[M+Na]+	477.285638	221.8
[M-H]-	453.289144	206.5
[M+NH4]+	472.330243	219.4
[M+K]+	493.259578	209.4
[M+H-H2O]+	437.293680	204.9
[M+HCOO]-	499.294621	233.4
[M+CH3COO]-	513.310271	228.1
[M+Na-2H]-	475.271086	210.7
[M]+	454.29587142	222.9
[M]-	454.29696858	222.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe