CID 3082376

Tauropine

Structural Information

Molecular Formula

C₅H₁₁NO₅S

SMILES

C[C@H](C(=O)O)NCCS(=O)(=O)O

InChI

InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/t4-/m1/s1

InChIKey

VHYQDLYSULDZSO-SCSAIBSYSA-N

Compound name

(2R)-2-(2-sulfoethylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 12
References: 57
Patents: 197.0358 Da
Monoisotopic Mass: -3.6
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]+	198.043076	138.6
[M+Na]+	220.025018	144.3
[M-H]-	196.028524	136.0
[M+NH4]+	215.069623	156.0
[M+K]+	235.998958	142.9
[M+H-H2O]+	180.033060	133.6
[M+HCOO]-	242.034001	153.1
[M+CH3COO]-	256.049651	177.4
[M+Na-2H]-	218.010466	140.8
[M]+	197.03525142	140.0
[M]-	197.03634858	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe