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 165.1
[M+Na]+ 328.07672 169.7
[M-H]- 304.08022 162.7
[M+NH4]+ 323.12132 178.4
[M+K]+ 344.05066 167.6
[M+H-H2O]+ 288.08476 155.8
[M+HCOO]- 350.08570 181.4
[M+CH3COO]- 364.10135 201.3
[M+Na-2H]- 326.06217 166.4
[M]+ 305.08695 161.9
[M]- 305.08805 161.9
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.