CID 62522

Sodium n-methyl-n-palmitoyltaurate

Structural Information

Molecular Formula

C₁₉H₃₉NO₄S

SMILES

CCCCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)O

InChI

InChI=1S/C19H39NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)20(2)17-18-25(22,23)24/h3-18H2,1-2H3,(H,22,23,24)

InChIKey

VGVRWTPKKMTCFK-UHFFFAOYSA-N

Compound name

2-[hexadecanoyl(methyl)amino]ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1568
Patents: 377.25998 Da
Monoisotopic Mass: 5.9
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]+	378.26726	196.8
[M+Na]+	400.24920	197.8
[M-H]-	376.25270	194.7
[M+NH4]+	395.29380	208.8
[M+K]+	416.22314	194.5
[M+H-H2O]+	360.25724	189.2
[M+HCOO]-	422.25818	209.8
[M+CH3COO]-	436.27383	221.2
[M+Na-2H]-	398.23465	193.3
[M]+	377.25943	205.9
[M]-	377.26053	205.9

Literature stripe

literature stripe

Patent stripe

patents stripe