CID 83842

Softazoline lsb-r

Structural Information

Molecular Formula
C20H43N2O5S
SMILES
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)O)O
InChI
InChI=1S/C20H42N2O5S/c1-4-5-6-7-8-9-10-11-12-14-20(24)21-15-13-16-22(2,3)17-19(23)18-28(25,26)27/h19,23H,4-18H2,1-3H3,(H-,21,24,25,26,27)/p+1
InChIKey
IXOCGRPBILEGOX-UHFFFAOYSA-O
Compound name
3-(dodecanoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

9491
Patents

423.28928 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.29656 218.4
[M+Na]+ 446.27850 223.5
[M-H]- 422.28200 215.0
[M+NH4]+ 441.32310 218.5
[M+K]+ 462.25244 218.3
[M+H-H2O]+ 406.28654 196.8
[M+HCOO]- 468.28748 228.5
[M+CH3COO]- 482.30313 221.5
[M+Na-2H]- 444.26395 202.5
[M]+ 423.28873 216.3
[M]- 423.28983 216.3
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