CID 71684549

N-nervonoyl taurine

Structural Information

Molecular Formula
C26H51NO4S
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/b10-9-
InChIKey
QIEYQUYASMRRHE-KTKRTIGZSA-N
Compound name
2-[[(Z)-tetracos-15-enoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

473.35388 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.36116 223.9
[M+Na]+ 496.34310 236.3
[M-H]- 472.34660 219.3
[M+NH4]+ 491.38770 229.2
[M+K]+ 512.31704 215.1
[M+H-H2O]+ 456.35114 215.3
[M+HCOO]- 518.35208 239.9
[M+CH3COO]- 532.36773 237.0
[M+Na-2H]- 494.32855 218.1
[M]+ 473.35333 230.5
[M]- 473.35443 230.5
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