CID 172419512

Fosa lactate

Structural Information

Molecular Formula

C₁₁H₆F₁₇NO₅S

SMILES

CC(C(=O)ONS(=O)(=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)O

InChI

InChI=1S/C11H6F17NO5S/c1-2(30)3(31)34-29-35(32,33)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2,29-30H,1H3

InChIKey

QKOHFDUXYJBFQQ-UHFFFAOYSA-N

Compound name

(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino) 2-hydroxypropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 586.96954 Da
Monoisotopic Mass: 5.1
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]+	587.976816	180.1
[M+Na]+	609.958758	184.0
[M-H]-	585.962264	192.1
[M+NH4]+	605.003363	191.9
[M+K]+	625.932698	193.2
[M+H-H2O]+	569.966800	167.9
[M+HCOO]-	631.967741	194.6
[M+CH3COO]-	645.983391	244.9
[M+Na-2H]-	607.944206	178.1
[M]+	586.96899142	179.3
[M]-	586.97008858	179.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.