CID 154734392

Sodium n-isostearoyl methyltaurate

Structural Information

Molecular Formula
C21H43NO4S
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)O
InChI
InChI=1S/C21H43NO4S/c1-20(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-21(23)22(3)18-19-27(24,25)26/h20H,4-19H2,1-3H3,(H,24,25,26)
InChIKey
JFVYMPDGVTWQBM-UHFFFAOYSA-N
Compound name
2-[methyl(16-methylheptadecanoyl)amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

193
Patents

405.2913 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.29858 205.5
[M+Na]+ 428.28052 205.4
[M-H]- 404.28402 203.1
[M+NH4]+ 423.32512 218.4
[M+K]+ 444.25446 202.2
[M+H-H2O]+ 388.28856 197.8
[M+HCOO]- 450.28950 222.0
[M+CH3COO]- 464.30515 227.9
[M+Na-2H]- 426.26597 200.1
[M]+ 405.29075 214.7
[M]- 405.29185 214.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe