CID 97971944

Dtxsid90896131

Structural Information

Molecular Formula

C₁₂H₆F₁₇NO₃

SMILES

C[C@@H](C(=O)O)NC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C12H6F17NO3/c1-2(3(31)32)30-4(33)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H,1H3,(H,30,33)(H,31,32)/t2-/m0/s1

InChIKey

JPRMXDQLEYNVJM-REOHCLBHSA-N

Compound name

(2S)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 535.0076 Da
Monoisotopic Mass: 5.4
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]+	536.014876	174.6
[M+Na]+	557.996818	181.3
[M-H]-	534.000324	187.2
[M+NH4]+	553.041423	186.1
[M+K]+	573.970758	189.4
[M+H-H2O]+	518.004860	164.1
[M+HCOO]-	580.005801	187.1
[M+CH3COO]-	594.021451	242.3
[M+Na-2H]-	555.982266	173.9
[M]+	535.00705142	170.3
[M]-	535.00814858	170.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.