CID 138396494

93128-61-1

Structural Information

Molecular Formula
C15H16F13NO5S
SMILES
C(CSCC(CN[C@@H](CC(=O)O)C(=O)O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C15H16F13NO5S/c16-10(17,1-2-35-5-6(30)4-29-7(9(33)34)3-8(31)32)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h6-7,29-30H,1-5H2,(H,31,32)(H,33,34)/t6?,7-/m0/s1
InChIKey
ORNACRPNHJDDOQ-MLWJPKLSSA-N
Compound name
(2S)-2-[[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.05414 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.06142 185.1
[M+Na]+ 592.04336 183.9
[M+NH4]+ 587.08796 183.5
[M+K]+ 608.01730 183.2
[M-H]- 568.04686 180.0
[M+Na-2H]- 590.02881 182.4
[M]+ 569.05359 183.3
[M]- 569.05469 183.3
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

No patent data available for this compound.