CID 6442020

72333-18-7

Structural Information

Molecular Formula
C25H49N2O5S
SMILES
CCCCCCCC/C=C/CCCCCCCC1=NCC[N+]1(CCO)CC(CS(=O)(=O)O)O
InChI
InChI=1S/C25H48N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-26-18-19-27(25,20-21-28)22-24(29)23-33(30,31)32/h9-10,24,28-29H,2-8,11-23H2,1H3/p+1/b10-9+
InChIKey
POQLNQCVRMATQD-MDZDMXLPSA-O
Compound name
3-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]-2-hydroxypropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.3362 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.34348 220.4
[M+Na]+ 512.32542 224.9
[M+NH4]+ 507.37002 223.6
[M+K]+ 528.29936 218.6
[M-H]- 488.32892 216.5
[M+Na-2H]- 510.31087 219.1
[M]+ 489.33565 220.2
[M]- 489.33675 220.2
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.