CID 168274

N-stearoyl taurine

Structural Information

Molecular Formula

C₂₀H₄₁NO₄S

SMILES

CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O

InChI

InChI=1S/C20H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)

InChIKey

LMIJIHJZVURGQK-UHFFFAOYSA-N

Compound name

2-(octadecanoylamino)ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 504
Patents: 391.27563 Da
Monoisotopic Mass: 6.8
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]+	392.28291	200.3
[M+Na]+	414.26485	200.6
[M-H]-	390.26835	196.4
[M+NH4]+	409.30945	211.0
[M+K]+	430.23879	195.7
[M+H-H2O]+	374.27289	192.6
[M+HCOO]-	436.27383	212.4
[M+CH3COO]-	450.28948	220.9
[M+Na-2H]-	412.25030	197.1
[M]+	391.27508	208.4
[M]-	391.27618	208.4

Literature stripe

literature stripe

Patent stripe

patents stripe