CID 165362517

Dtxsid101348705

Structural Information

Molecular Formula

C₁₃H₁₂F₁₁NO₄S

SMILES

CC(=O)NC(CS/C(=C\CO)/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O

InChI

InChI=1S/C13H12F11NO4S/c1-5(27)25-6(8(28)29)4-30-7(2-3-26)9(14,15)10(16,17)11(18,19)12(20,21)13(22,23)24/h2,6,26H,3-4H2,1H3,(H,25,27)(H,28,29)/b7-2-

InChIKey

WBUHSFJYUTVBGG-UQCOIBPSSA-N

Compound name

2-acetamido-3-[(Z)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-hydroxyoct-2-en-3-yl]sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 487.03113 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	488.038406	180.7
[M+Na]+	510.020348	186.2
[M-H]-	486.023854	186.4
[M+NH4]+	505.064953	187.9
[M+K]+	525.994288	190.4
[M+H-H2O]+	470.028390	172.9
[M+HCOO]-	532.029331	187.4
[M+CH3COO]-	546.044981	230.4
[M+Na-2H]-	508.005796	175.5
[M]+	487.03058142	176.2
[M]-	487.03167858	176.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.