CID 86014201

N-tricosanoyl-taurine

Structural Information

Molecular Formula
C25H51NO4S
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C25H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)26-23-24-31(28,29)30/h2-24H2,1H3,(H,26,27)(H,28,29,30)
InChIKey
NNEJCMAQXBYQCD-UHFFFAOYSA-N
Compound name
2-(tricosanoylamino)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

461.35388 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.36116 220.8
[M+Na]+ 484.34310 219.0
[M-H]- 460.34660 217.3
[M+NH4]+ 479.38770 227.4
[M+K]+ 500.31704 212.9
[M+H-H2O]+ 444.35114 212.2
[M+HCOO]- 506.35208 238.0
[M+CH3COO]- 520.36773 235.5
[M+Na-2H]- 482.32855 215.4
[M]+ 461.35333 229.3
[M]- 461.35443 229.3
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

No patent data available for this compound.