CID 42607333

N-docosanoyl taurine

Structural Information

Molecular Formula
C24H49NO4S
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C24H49NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23-30(27,28)29/h2-23H2,1H3,(H,25,26)(H,27,28,29)
InChIKey
SAIMYQVCHHQQMU-UHFFFAOYSA-N
Compound name
2-(docosanoylamino)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

447.33823 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.34551 216.7
[M+Na]+ 470.32745 215.3
[M-H]- 446.33095 212.1
[M+NH4]+ 465.37205 223.8
[M+K]+ 486.30139 209.5
[M+H-H2O]+ 430.33549 208.4
[M+HCOO]- 492.33643 234.7
[M+CH3COO]- 506.35208 232.6
[M+Na-2H]- 468.31290 211.8
[M]+ 447.33768 226.3
[M]- 447.33878 226.3
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

patents stripe