CID 7016349

(2s,4r)-2-amino-4-carbamoyl-4-fluorobutanoic acid hydrochloride

Structural Information

Molecular Formula
C5H9FN2O3
SMILES
C([C@@H](C(=O)O)N)[C@H](C(=O)N)F
InChI
InChI=1S/C5H9FN2O3/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H2,8,9)(H,10,11)/t2-,3+/m1/s1
InChIKey
PGEYFCBAWGQSGT-GBXIJSLDSA-N
Compound name
(2S,4R)-2,5-diamino-4-fluoro-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

164.05972 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.066996 133.4
[M+Na]+ 187.048938 138.4
[M-H]- 163.052444 130.0
[M+NH4]+ 182.093543 151.5
[M+K]+ 203.022878 138.5
[M+H-H2O]+ 147.056980 127.1
[M+HCOO]- 209.057921 152.7
[M+CH3COO]- 223.073571 180.9
[M+Na-2H]- 185.034386 132.8
[M]+ 164.05917142 127.6
[M]- 164.06026858 127.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe