CID 138395056

Dtxsid00897098

Structural Information

Molecular Formula
C12H16F7NO5
SMILES
CCCCOC([C@H](CC(=O)O)NC(=O)C(C(C(F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C12H16F7NO5/c1-2-3-4-25-8(23)6(5-7(21)22)20-9(24)10(13,14)11(15,16)12(17,18)19/h6,8,23H,2-5H2,1H3,(H,20,24)(H,21,22)/t6-,8?/m0/s1
InChIKey
SNKIMEDNKDQKAP-UUEFVBAFSA-N
Compound name
(3S)-4-butoxy-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

387.09167 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.09895 175.5
[M+Na]+ 410.08089 179.5
[M-H]- 386.08439 173.2
[M+NH4]+ 405.12549 173.9
[M+K]+ 426.05483 178.3
[M+H-H2O]+ 370.08893 165.1
[M+HCOO]- 432.08987 174.9
[M+CH3COO]- 446.10552 216.1
[M+Na-2H]- 408.06634 173.7
[M]+ 387.09112 162.8
[M]- 387.09222 162.8
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.