CID 111806

68928-55-2

Structural Information

Molecular Formula
C18H33NO8S
SMILES
CCCCCCCCCCCC(=O)NCCOC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C18H33NO8S/c1-2-3-4-5-6-7-8-9-10-11-16(20)19-12-13-27-17(21)14-15(18(22)23)28(24,25)26/h15H,2-14H2,1H3,(H,19,20)(H,22,23)(H,24,25,26)
InChIKey
NBBNMVNGRZVPON-UHFFFAOYSA-N
Compound name
4-[2-(dodecanoylamino)ethoxy]-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.1927 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.19998 199.1
[M+Na]+ 446.18192 215.8
[M+NH4]+ 441.22652 213.1
[M+K]+ 462.15586 209.5
[M-H]- 422.18542 207.1
[M+Na-2H]- 444.16737 193.8
[M]+ 423.19215 209.2
[M]- 423.19325 209.2
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.