CID 479394

(3s,4r)-5,5,5-trifluoro-3-hydroxy-4-(phenoxycarbonylamino)pentanoic acid

Structural Information

Molecular Formula
C12H12F3NO5
SMILES
C1=CC=C(C=C1)OC(=O)N[C@H]([C@H](CC(=O)O)O)C(F)(F)F
InChI
InChI=1S/C12H12F3NO5/c13-12(14,15)10(8(17)6-9(18)19)16-11(20)21-7-4-2-1-3-5-7/h1-5,8,10,17H,6H2,(H,16,20)(H,18,19)/t8-,10+/m0/s1
InChIKey
LXUHSTFURHMQFE-WCBMZHEXSA-N
Compound name
(3S,4R)-5,5,5-trifluoro-3-hydroxy-4-(phenoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.06674 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.07402 162.6
[M+Na]+ 330.05596 166.9
[M-H]- 306.05946 159.1
[M+NH4]+ 325.10056 174.9
[M+K]+ 346.02990 165.4
[M+H-H2O]+ 290.06400 153.8
[M+HCOO]- 352.06494 177.0
[M+CH3COO]- 366.08059 199.1
[M+Na-2H]- 328.04141 163.0
[M]+ 307.06619 158.0
[M]- 307.06729 158.0
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.