CID 52922081

N-linoleoyl taurine

Structural Information

Molecular Formula
C20H37NO4S
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C20H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)(H,23,24,25)/b7-6-,10-9-
InChIKey
YIWODQVLEDDQSF-HZJYTTRNSA-N
Compound name
2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

387.24432 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.25160 198.4
[M+Na]+ 410.23354 199.5
[M-H]- 386.23704 194.7
[M+NH4]+ 405.27814 209.3
[M+K]+ 426.20748 193.3
[M+H-H2O]+ 370.24158 191.0
[M+HCOO]- 432.24252 211.0
[M+CH3COO]- 446.25817 218.0
[M+Na-2H]- 408.21899 195.2
[M]+ 387.24377 204.9
[M]- 387.24487 204.9
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