CID 109157

5xm85c1o68

Structural Information

Molecular Formula
C25H50N2O6S
SMILES
CCCCCCCCC=CCCCCCCCC(=O)NCCN(CCO)CC(CS(=O)(=O)O)O
InChI
InChI=1S/C25H50N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)26-18-19-27(20-21-28)22-24(29)23-34(31,32)33/h9-10,24,28-29H,2-8,11-23H2,1H3,(H,26,30)(H,31,32,33)
InChIKey
GDVGKWLZJUOVAW-UHFFFAOYSA-N
Compound name
2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

479
Patents

506.33896 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.34624 234.6
[M+Na]+ 529.32818 239.9
[M-H]- 505.33168 229.3
[M+NH4]+ 524.37278 234.2
[M+K]+ 545.30212 237.0
[M+H-H2O]+ 489.33622 230.5
[M+HCOO]- 551.33716 235.5
[M+CH3COO]- 565.35281 242.5
[M+Na-2H]- 527.31363 220.0
[M]+ 506.33841 230.6
[M]- 506.33951 230.6
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.