CID 53442599

N-lignoceroyl taurine

Structural Information

Molecular Formula

C₂₆H₅₃NO₄S

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O

InChI

InChI=1S/C26H53NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h2-25H2,1H3,(H,27,28)(H,29,30,31)

InChIKey

DDCFSFYOVZMRHL-UHFFFAOYSA-N

Compound name

2-(tetracosanoylamino)ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6
Patents: 475.36954 Da
Monoisotopic Mass: 10.1
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]+	476.37682	224.8
[M+Na]+	498.35876	237.8
[M-H]-	474.36226	220.6
[M+NH4]+	493.40336	231.0
[M+K]+	514.33270	216.3
[M+H-H2O]+	458.36680	216.1
[M+HCOO]-	520.36774	241.2
[M+CH3COO]-	534.38339	238.4
[M+Na-2H]-	496.34421	219.0
[M]+	475.36899	232.8
[M]-	475.37009	232.8

Literature stripe

literature stripe

Patent stripe

patents stripe