CID 121514186

(4s)-4-{[(benzyloxy)carbonyl]amino}-5,5,5-trifluoropentanoic acid

Structural Information

Molecular Formula
C13H14F3NO4
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CCC(=O)O)C(F)(F)F
InChI
InChI=1S/C13H14F3NO4/c14-13(15,16)10(6-7-11(18)19)17-12(20)21-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,20)(H,18,19)/t10-/m0/s1
InChIKey
HGRWZNXUNKVNMS-JTQLQIEISA-N
Compound name
(4S)-5,5,5-trifluoro-4-(phenylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.0875 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.09478 167.7
[M+Na]+ 328.07672 172.6
[M+NH4]+ 323.12132 170.1
[M+K]+ 344.05066 170.0
[M-H]- 304.08022 162.2
[M+Na-2H]- 326.06217 168.7
[M]+ 305.08695 166.1
[M]- 305.08805 166.1
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.