CID 14504290

N-palmitoyl taurine

Structural Information

Molecular Formula

C₁₈H₃₇NO₄S

SMILES

CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O

InChI

InChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)

InChIKey

LPDJCYFKKSLKRO-UHFFFAOYSA-N

Compound name

2-(hexadecanoylamino)ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 637
Patents: 363.24432 Da
Monoisotopic Mass: 5.8
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]+	364.25160	191.9
[M+Na]+	386.23354	193.1
[M-H]-	362.23704	188.5
[M+NH4]+	381.27814	203.8
[M+K]+	402.20748	188.6
[M+H-H2O]+	346.24158	184.6
[M+HCOO]-	408.24252	204.7
[M+CH3COO]-	422.25817	215.0
[M+Na-2H]-	384.21899	189.6
[M]+	363.24377	199.3
[M]-	363.24487	199.3

Literature stripe

literature stripe

Patent stripe

patents stripe