CID 171120689

N-gondoyl taurine

Structural Information

Molecular Formula
C22H43NO4S
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C22H43NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h9-10H,2-8,11-21H2,1H3,(H,23,24)(H,25,26,27)/b10-9-
InChIKey
VLXOSMVXAQBEEG-KTKRTIGZSA-N
Compound name
2-[[(Z)-icos-11-enoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.2913 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.29858 207.6
[M+Na]+ 440.28052 207.5
[M-H]- 416.28402 203.4
[M+NH4]+ 435.32512 214.7
[M+K]+ 456.25446 201.4
[M+H-H2O]+ 400.28856 199.7
[M+HCOO]- 462.28950 226.9
[M+CH3COO]- 476.30515 225.4
[M+Na-2H]- 438.26597 203.5
[M]+ 417.29075 215.7
[M]- 417.29185 215.7
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

No patent data available for this compound.