CID 109157

Schembl27705472

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

342
Patents

506.33896 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.346236 234.6
[M+Na]+ 529.328178 239.9
[M-H]- 505.331684 229.3
[M+NH4]+ 524.372783 234.2
[M+K]+ 545.302118 237.0
[M+H-H2O]+ 489.336220 230.5
[M+HCOO]- 551.337161 235.5
[M+CH3COO]- 565.352811 242.5
[M+Na-2H]- 527.313626 220.0
[M]+ 506.33841142 230.6
[M]- 506.33950858 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.