CID 67369

Sodium methyl stearoyl taurate

Structural Information

Molecular Formula
C21H43NO4S
SMILES
CCCCCCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)O
InChI
InChI=1S/C21H43NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26/h3-20H2,1-2H3,(H,24,25,26)
InChIKey
LTQRFSDXNWHXKQ-UHFFFAOYSA-N
Compound name
2-[methyl(octadecanoyl)amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2067
Patents

405.2913 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.29858 205.3
[M+Na]+ 428.28052 205.4
[M-H]- 404.28402 202.8
[M+NH4]+ 423.32512 217.4
[M+K]+ 444.25446 201.7
[M+H-H2O]+ 388.28856 197.4
[M+HCOO]- 450.28950 224.9
[M+CH3COO]- 464.30515 227.1
[M+Na-2H]- 426.26597 201.0
[M]+ 405.29075 215.1
[M]- 405.29185 215.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe