CID 86014199

N-icosanoyltaurine(1-)

Structural Information

Molecular Formula

C₂₂H₄₅NO₄S

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O

InChI

InChI=1S/C22H45NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h2-21H2,1H3,(H,23,24)(H,25,26,27)

InChIKey

VQNADUSXOPUIFY-UHFFFAOYSA-N

Compound name

2-(icosanoylamino)ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 419.30692 Da
Monoisotopic Mass: 7.9
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]+	420.31420	208.8
[M+Na]+	442.29614	212.0
[M+NH4]+	437.34074	220.2
[M+K]+	458.27008	204.0
[M-H]-	418.29964	204.7
[M+Na-2H]-	440.28159	205.7
[M]+	419.30637	208.0
[M]-	419.30747	208.0

Literature stripe

literature stripe

Patent stripe

patents stripe